N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide

• ChemBase编号: 529864
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-25-10-5-11-26(13-12-25)20-16(6-4-9-22-20)14-24-21(27)18-15-23-19-8-3-2-7-17(18)19/h2-4,6-9,15,23H,5,10-14H2,1H3,(H,24,27)
• InChIKey: NONHXJZKLSKIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide
• 别名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.40905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6551255
• LogD (pH = 7.4): 1.1970439
• Log P: 2.2627056
• 摩尔折射率: 109.2329 cm^3
• 极化性: 41.908516 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.75
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4