N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 318350
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-25-9-11-26(12-10-25)20-15(5-4-8-22-20)14-23-21(28)18-13-19(27)16-6-2-3-7-17(16)24-18/h2-8,13H,9-12,14H2,1H3,(H,23,28)(H,24,27)
• InChIKey: MYYWYKAUDPHSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.387918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.055624835
• LogD (pH = 7.4): 1.6977394
• Log P: 1.797271
• 摩尔折射率: 112.2908 cm^3
• 极化性: 40.799488 Å^3
• 极化表面积: 77.57 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: 1.93
• LOG S: -3.6
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4