N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 461903
• 分子式: C14H11N7O4
• 平均质量: 341.28164
• 单一同位素质量: 341.08725187
• SMILES: c1(nc(no1)CNC(=O)c1c(nc(nc1)c1cnccc1)O)C(=O)N
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C14H11N7O4/c15-10(22)14-19-9(21-25-14)6-18-12(23)8-5-17-11(20-13(8)24)7-2-1-3-16-4-7/h1-5H,6H2,(H2,15,22)(H,18,23)(H,17,20,24)
• InChIKey: ULELTQNGEUMBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.589225
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.3601649
• LogD (pH = 7.4): 0.36779732
• Log P: 0.36814713
• 摩尔折射率: 95.541 cm^3
• 极化性: 30.971525 Å^3
• 极化表面积: 170.01 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: 9
• 质子供体: 3
• Log P: -0.98
• LOG S: -2.16
• 极化表面积: 170.01 Å^2
• 可自由旋转的化学键: 5