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

• ChemBase编号: 327840
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C22H25N5O2/c1-15-5-6-19-17(12-15)18(13-20(28)25-19)22(29)24-14-16-4-3-7-23-21(16)27-10-8-26(2)9-11-27/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: JCXDGMVGHKZJIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 116.2864 cm^3
• 极化性: 42.637115 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
• Acid pKa: 13.615957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07934968
• LogD (pH = 7.4): 1.7656531
• Log P: 2.074806

Provided by Chembridge

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.01