4-hydroxy-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 470756
• 分子式: C16H14N6O4
• 平均质量: 354.32016
• 单一同位素质量: 354.10765296
• SMILES: c1(nc(on1)CNC(=O)c1c(nc(nc1)c1ccccc1)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C16H14N6O4/c1-17-16(25)13-20-11(26-22-13)8-19-14(23)10-7-18-12(21-15(10)24)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,25)(H,19,23)(H,18,21,24)
• InChIKey: HCLCLKLGBFRCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[3-(methylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl}-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-({3-[(methylamino)carbonyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.76452
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.8374975
• LogD (pH = 7.4): 1.8373195
• Log P: 1.8375012
• 摩尔折射率: 102.5946 cm^3
• 极化性: 33.62415 Å^3
• 极化表面积: 143.13 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: 8
• 质子供体: 3
• Log P: 0.43
• LOG S: -2.15
• 极化表面积: 143.13 Å^2
• 可自由旋转的化学键: 5