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

• ChemBase编号: 431542
• 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)NCc1cnccc1)[nH]cc2
• Canonical SMILES: CNC(=O)c1ccc(s1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5OS/c1-20-19(25)16-5-4-15(26-16)14-9-17(24-18-13(14)6-8-22-18)23-11-12-3-2-7-21-10-12/h2-10H,11H2,1H3,(H,20,25)(H2,22,23,24)
• InChIKey: ZIRTUWSLZSQORL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208969
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2051966
• LogD (pH = 7.4): 2.423687
• Log P: 2.4269629
• 摩尔折射率: 103.6885 cm^3
• 极化性: 39.945004 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