4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 706345
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C20H24N4O3/c1-14-6-8-15(9-7-14)18-21-13-16(19(26)22-18)20(27)23(2)11-12-24-10-4-3-5-17(24)25/h6-9,13H,3-5,10-12H2,1-2H3,(H,21,22,26)
• InChIKey: CNOQSJMZZWHTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.789605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0588703
• LogD (pH = 7.4): 3.0587018
• Log P: 3.0588741
• 摩尔折射率: 114.1274 cm^3
• 极化性: 39.24361 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5