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

• ChemBase编号: 727007
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H25N5O/c1-24-10-12-26(13-11-24)20-17(7-5-9-22-20)15-23-21(27)19-14-16-6-3-4-8-18(16)25(19)2/h3-9,14H,10-13,15H2,1-2H3,(H,23,27)
• InChIKey: IPNHGGGFVBJNLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.835489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35096857
• LogD (pH = 7.4): 2.0372708
• Log P: 2.346423
• 摩尔折射率: 109.1417 cm^3
• 极化性: 41.825844 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4