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

• ChemBase编号: 549370
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H18N4O/c1-21(2)16-13(7-5-9-18-16)11-19-17(22)15-10-12-6-3-4-8-14(12)20-15/h3-10,20H,11H2,1-2H3,(H,19,22)
• InChIKey: QQYDWVWNAUESFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.363429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.529726
• LogD (pH = 7.4): 2.2471519
• Log P: 2.2756274
• 摩尔折射率: 88.1949 cm^3
• 极化性: 33.740566 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.99
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4