N-methyl-5-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide

• ChemBase编号: 663226
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(sc(C(=O)NC)cc1)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: CNC(=O)c1ccc(s1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5OS/c1-20-19(25)16-6-5-15(26-16)14-10-17(24-18-13(14)7-9-22-18)23-11-12-4-2-3-8-21-12/h2-10H,11H2,1H3,(H,20,25)(H2,22,23,24)
• InChIKey: DMNBVSHUIXESKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.358684
• LogD (pH = 7.4): 2.5061882
• Log P: 2.5084348
• 摩尔折射率: 103.1663 cm^3
• 极化性: 39.945827 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.88
• LOG S: -2.15
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5