2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 581450
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C21H27N5O2/c1-14-18(19-16(24-14)6-3-7-17(19)27)21(28)23-13-15-5-4-8-22-20(15)26-11-9-25(2)10-12-26/h4-5,8,24H,3,6-7,9-13H2,1-2H3,(H,23,28)
• InChIKey: VLFWXUDMAMFWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: 2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9432745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5400544
• LogD (pH = 7.4): 1.146197
• Log P: 1.4554018
• 摩尔折射率: 111.4897 cm^3
• 极化性: 41.015583 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.45
• LOG S: -2.37
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4