N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 636912
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCc1cccnc1N(C)C
• InChI: InChI=1S/C19H22N4O/c1-22(2)19-14(7-6-10-20-19)12-21-18(24)11-15-13-23(3)17-9-5-4-8-16(15)17/h4-10,13H,11-12H2,1-3H3,(H,21,24)
• InChIKey: MGOXKBHCJFJELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(1-methylindol-3-yl)acetamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-(1-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.590503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.813514
• LogD (pH = 7.4): 2.5309916
• Log P: 2.5594678
• 摩尔折射率: 97.2655 cm^3
• 极化性: 37.560658 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5