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

• ChemBase编号: 452027
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCc1cccnc1N1CCN(CC1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-5-26-16(3)13-15(2)18(21(26)28)20(27)23-14-17-7-6-8-22-19(17)25-11-9-24(4)10-12-25/h6-8,13H,5,9-12,14H2,1-4H3,(H,23,27)
• InChIKey: XXTLLDLNNQMSQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-4,6-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-4,6-dimethyl-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: 15.127802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89227813
• LogD (pH = 7.4): 0.7940254
• Log P: 1.1031781
• 摩尔折射率: 113.8328 cm^3
• 极化性: 42.034946 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.79
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5