N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 569536
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H23N5O4/c1-13(25)23-6-8-24(9-7-23)18-14(4-3-5-20-18)11-22-19(27)15-10-16(26)17(28-2)12-21-15/h3-5,10,12H,6-9,11H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: PVZNJTZLPJYORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282915
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2123724
• LogD (pH = 7.4): -0.5609662
• Log P: -0.53256935
• 摩尔折射率: 105.8783 cm^3
• 极化性: 38.79425 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.42
• LOG S: -1.25
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5