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

• ChemBase编号: 460790
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(c(c2c1cccc2)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C22H27N5O/c1-16-18-8-4-5-9-19(18)26(3)20(16)22(28)24-15-17-7-6-10-23-21(17)27-13-11-25(2)12-14-27/h4-10H,11-15H2,1-3H3,(H,24,28)
• InChIKey: IYKZRESECAYKPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.45971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8643899
• LogD (pH = 7.4): 2.5506923
• Log P: 2.8598444
• 摩尔折射率: 114.1829 cm^3
• 极化性: 43.59198 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.69
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4