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

• ChemBase编号: 746859
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1c(nc(nc1)C)O)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cnc(nc1O)C)C)C
• InChI: InChI=1S/C14H19N5O3/c1-7(2)5-11-18-14(22-19-11)8(3)16-12(20)10-6-15-9(4)17-13(10)21/h6-8H,5H2,1-4H3,(H,16,20)(H,15,17,21)
• InChIKey: SDIHTFQOXJNTKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.927297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.696147
• LogD (pH = 7.4): 2.6960275
• Log P: 2.6961524
• 摩尔折射率: 81.0667 cm^3
• 极化性: 29.54003 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.17
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5