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

• ChemBase编号: 710749
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H25N5O3/c1-13-16(14(2)26)11-17(20(28)23-13)19(27)22-12-15-5-4-6-21-18(15)25-9-7-24(3)8-10-25/h4-6,11H,7-10,12H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: WVBPGLLSRQAHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-6-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.190558
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9514205
• LogD (pH = 7.4): -0.2657315
• Log P: 0.044012204
• 摩尔折射率: 109.4558 cm^3
• 极化性: 40.285767 Å^3
• 极化表面积: 94.64 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: -1.07
• LOG S: -2.39
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5