Laprafylline , CAS No.90749-32-9

CAS: 90749-32-9 Cat. No.: L1322009 분자식: C₂₉H₃₆N₆O₂ 분자량: 500.6

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

작업 유형

INHIBITOR

이름과 식별자

정식 스마일

CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

IUPAC Name

8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

InChIKey

OEHQNUNEMMXGRU-UHFFFAOYSA-N

INCHI

1S/C29H36N6O2/c1-21(2)20-35-27-25(28(36)32(3)29(35)37)30-24(31-27)14-15-33-16-18-34(19-17-33)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,26H,14-20H2,1-3H3,(H,30,31)

분자량

500.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Xanthines 6-oxopurines Alkaloids and derivatives Aralkylamines N-alkylpiperazines Pyrimidones Imidazoles Heteroaromatic compounds Vinylogous amides Ureas Lactams Trialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Xanthine - 6-oxopurine - Purinone - Purine - Alkaloid or derivatives - Imidazopyrimidine - Pyrimidone - N-alkylpiperazine - Aralkylamine - Pyrimidine - 1,4-diazinane - Piperazine - Vinylogous amide - Imidazole - Azole - Heteroaromatic compound - Lactam - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 500.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 500.29 Da
• Monoisotopic Mass: 500.29 Da
• Topological Polar Surface Area: 75.800 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 754.000
• 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