N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 715671
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H19N5O2/c1-13-16-10-15(27-2)5-6-17(16)24-18(13)20(26)23-11-14-4-3-7-22-19(14)25-9-8-21-12-25/h3-10,12,24H,11H2,1-2H3,(H,23,26)
• InChIKey: ASKKHRGAMVNSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methoxy-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.824918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.835479
• LogD (pH = 7.4): 2.2626276
• Log P: 2.286498
• 摩尔折射率: 113.2191 cm^3
• 极化性: 39.60052 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.0
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5