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

• ChemBase编号: 629043
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(sc(C(=O)NCC)cc1)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: CCNC(=O)c1ccc(s1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H19N5OS/c1-2-21-20(26)17-7-6-16(27-17)15-11-18(25-19-14(15)8-10-23-19)24-12-13-5-3-4-9-22-13/h3-11H,2,12H2,1H3,(H,21,26)(H2,23,24,25)
• InChIKey: KVMUDNZARGYFMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293237
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7155764
• LogD (pH = 7.4): 2.8629975
• Log P: 2.8652427
• 摩尔折射率: 107.9149 cm^3
• 极化性: 41.78917 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.41
• LOG S: -2.71
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6