4-hydroxy-N-methyl-2-(4-methylphenyl)-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 414590
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)N(Cc2nc(no2)CC(C)C)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C20H23N5O3/c1-12(2)9-16-22-17(28-24-16)11-25(4)20(27)15-10-21-18(23-19(15)26)14-7-5-13(3)6-8-14/h5-8,10,12H,9,11H2,1-4H3,(H,21,23,26)
• InChIKey: NLAMKMOKMCPPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.750386
• LogD (pH = 7.4): 4.7502155
• Log P: 4.75039
• 摩尔折射率: 117.2974 cm^3
• 极化性: 39.716816 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.783405
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7