8-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}quinoline-7-carboxamide

• ChemBase编号: 789583
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(c2ncccc2cc1)O)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C21H23N5O2/c1-25-10-12-26(13-11-25)20-16(5-3-9-23-20)14-24-21(28)17-7-6-15-4-2-8-22-18(15)19(17)27/h2-9,27H,10-14H2,1H3,(H,24,28)
• InChIKey: IMWLCBTZOLITIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}quinoline-7-carboxamide
• IUPAC传统名: 8-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}quinoline-7-carboxamide
• 别名: 8-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}quinoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9322515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6148187
• LogD (pH = 7.4): 2.1564364
• Log P: 2.0945396
• 摩尔折射率: 109.1832 cm^3
• 极化性: 42.06616 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.37
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4