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

• ChemBase编号: 332055
• 分子式: C18H20ClN5O3
• 平均质量: 389.8361
• 单一同位素质量: 389.12546721
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(c1cc(Cl)c[nH]c1=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H20ClN5O3/c1-12(25)23-5-7-24(8-6-23)16-13(3-2-4-20-16)10-21-17(26)15-9-14(19)11-22-18(15)27/h2-4,9,11H,5-8,10H2,1H3,(H,21,26)(H,22,27)
• InChIKey: QBYPPKLEZFIQBB-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-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-chloro-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-chloro-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2385025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86705655
• LogD (pH = 7.4): -0.21580411
• Log P: -0.18724912
• 摩尔折射率: 103.0738 cm^3
• 极化性: 38.120594 Å^3
• 极化表面积: 94.64 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: -1.88
• LOG S: -1.75
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4