3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 616765
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(noc1CN(C(=O)CCc1c(nc(nc1C)O)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)CCc1c(C)nc(nc1C)O)C
• InChI: InChI=1S/C20H23N5O3/c1-12-6-5-7-15(10-12)19-23-17(28-24-19)11-25(4)18(26)9-8-16-13(2)21-20(27)22-14(16)3/h5-7,10H,8-9,11H2,1-4H3,(H,21,22,27)
• InChIKey: MFJPKLDTMSUVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0620127
• LogD (pH = 7.4): 3.0620189
• Log P: 3.0620196
• 摩尔折射率: 116.3644 cm^3
• 极化性: 39.857212 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.75
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6