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

• ChemBase编号: 636828
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H25N5O2/c1-25-10-12-27(13-11-25)21-16(6-5-9-23-21)14-24-22(29)18-15-26(2)19-8-4-3-7-17(19)20(18)28/h3-9,15H,10-14H2,1-2H3,(H,24,29)
• InChIKey: KYEWFHGMNPUFSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.931205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14919965
• LogD (pH = 7.4): 1.5371078
• Log P: 1.8462605
• 摩尔折射率: 115.2946 cm^3
• 极化性: 42.639153 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 0.76
• LOG S: -3.41
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4