N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 786819
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H19N5O2/c1-24-17-11-16(27-2)6-5-14(17)10-18(24)20(26)23-12-15-4-3-7-22-19(15)25-9-8-21-13-25/h3-11,13H,12H2,1-2H3,(H,23,26)
• InChIKey: HMTYGSKKXRROQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.838804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5457337
• LogD (pH = 7.4): 1.9728825
• Log P: 1.9967529
• 摩尔折射率: 113.0746 cm^3
• 极化性: 39.596565 Å^3
• 极化表面积: 73.97 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.53
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4