Piperiacetildenafil , CAS No.147676-50-4

CAS: 147676-50-4 Cat. No.: P1018019 분자식: C₂₄H₃₁N₅O₃ 분자량: 437.53 PubChem CID: 135564757

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

정식 스마일

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCCCC4)OCC)C

IUPAC Name

5-[2-ethoxy-5-(2-piperidin-1-ylacetyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

InChIKey

SOYQUYOYQKGWNR-UHFFFAOYSA-N

INCHI

1S/C24H31N5O3/c1-4-9-18-21-22(28(3)27-18)24(31)26-23(25-21)17-14-16(10-11-20(17)32-5-2)19(30)15-29-12-7-6-8-13-29/h10-11,14H,4-9,12-13,15H2,1-3H3,(H,25,26,31)

이성체 SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCCCC4)OCC)C

PubChem CID

135564757

분자량

437.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Pyrazolopyrimidines Aryl alkyl ketones Benzoyl derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyrimidones Piperidines Vinylogous amides Alpha-amino ketones Pyrazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Pyrazolopyrimidine - Phenoxy compound - Aryl alkyl ketone - Phenol ether - Benzoyl - Alkyl aryl ether - Pyrimidone - Piperidine - Pyrimidine - Benzenoid - Monocyclic benzene moiety - Azole - Alpha-aminoketone - Pyrazole - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 437.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 437.243 Da
• Monoisotopic Mass: 437.243 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 708.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1