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

• ChemBase编号: 684112
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C19H22N4O/c1-3-23(4-2)18-14(8-7-11-20-18)12-22-19(24)16-13-21-17-10-6-5-9-15(16)17/h5-11,13,21H,3-4,12H2,1-2H3,(H,22,24)
• InChIKey: VRIGSZLXNJTZCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.409046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3674345
• LogD (pH = 7.4): 3.0445232
• Log P: 3.0692422
• 摩尔折射率: 97.8146 cm^3
• 极化性: 37.43101 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.55
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6