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

• ChemBase编号: 755816
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1cnc(nc1O)C)C
• InChI: InChI=1S/C14H18N4O3/c1-8(2)4-10-5-11(21-18-10)6-16-13(19)12-7-15-9(3)17-14(12)20/h5,7-8H,4,6H2,1-3H3,(H,16,19)(H,15,17,20)
• InChIKey: CCACUYAVNJCVIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.930876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2074418
• LogD (pH = 7.4): 2.207326
• Log P: 2.2074502
• 摩尔折射率: 77.9163 cm^3
• 极化性: 28.53716 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.38
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5