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

• ChemBase编号: 743937
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1c(nc(nc1)c1ccc(cc1)C)O)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cnc(nc1O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C20H23N5O3/c1-11(2)9-16-23-20(28-25-16)13(4)22-18(26)15-10-21-17(24-19(15)27)14-7-5-12(3)6-8-14/h5-8,10-11,13H,9H2,1-4H3,(H,22,26)(H,21,24,27)
• InChIKey: CYMFNBSZNSRSDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.779444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.039295
• LogD (pH = 7.4): 5.039123
• Log P: 5.039299
• 摩尔折射率: 116.8946 cm^3
• 极化性: 39.71676 Å^3
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.72
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 6