D-106669 - ≥98% , CAS No.938444-93-0

CAS: 938444-93-0 Cat. No.: D1342387 PubChem CID: 16048654

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CCNC(=O)NC1=NC2=NC(=CN=C2C=C1)NC3=CC=C(C=C3)C
• IUPAC Name: 1-ethyl-3-[3-(4-methylanilino)pyrido[2,3-b]pyrazin-6-yl]urea
• InChIKey: RQBRFKKFZPOBFG-UHFFFAOYSA-N
• INCHI: 1S/C17H18N6O/c1-3-18-17(24)23-14-9-8-13-16(21-14)22-15(10-19-13)20-12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H3,18,20,21,22,23,24)
• 이성체 SMILES: CCNC(=O)NC1=NC2=NC(=CN=C2C=C1)NC3=CC=C(C=C3)C
• 대체 CAS: 938444-93-0
• PubChem CID: 16048654

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridopyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridopyrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrazines
• Alternative Parents: Aniline and substituted anilines Toluenes Aminopyrazines Pyridines and derivatives Imidolactams Heteroaromatic compounds Ureas Secondary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrazine - Aniline or substituted anilines - Aminopyrazine - Toluene - Monocyclic benzene moiety - Pyrazine - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Urea - Azacycle - Secondary amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyridopyrazines. These are aromatic heteropolycyclic compounds containing a pyridine ring fused to a pyrazine ring.
• 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: 322.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 322.154 Da
• Monoisotopic Mass: 322.154 Da
• Topological Polar Surface Area: 91.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 412.000
• 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