5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 704812
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: c1(sc(C(=O)NC)cc1)c1c2c(nc(c1)N)[nH]cc2
• Canonical SMILES: CNC(=O)c1ccc(s1)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C13H12N4OS/c1-15-13(18)10-3-2-9(19-10)8-6-11(14)17-12-7(8)4-5-16-12/h2-6H,1H3,(H,15,18)(H3,14,16,17)
• InChIKey: ZCKHVHMTCKALSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.211008
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3884976
• LogD (pH = 7.4): 1.6145861
• Log P: 1.6184582
• 摩尔折射率: 75.7394 cm^3
• 极化性: 29.407877 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.69
• LOG S: -2.63
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2