N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 521976
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N6O3/c1-13-17(20(29)24-14(2)23-13)11-18(28)22-12-16-5-4-6-21-19(16)26-9-7-25(8-10-26)15(3)27/h4-6H,7-12H2,1-3H3,(H,22,28)(H,23,24,29)
• InChIKey: SWDKOHAVSNJOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.217567
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.766951
• LogD (pH = 7.4): -1.1159146
• Log P: -1.0870844
• 摩尔折射率: 110.0303 cm^3
• 极化性: 40.8927 Å^3
• 极化表面积: 107.0 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: -1.27
• LOG S: -2.33
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 5