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

• ChemBase编号: 829675
• 分子式: C18H13N5O3S
• 平均质量: 379.39252
• 单一同位素质量: 379.0739103
• SMILES: n1c(onc1CNC(=O)c1c(nc(nc1)c1sccc1)O)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H13N5O3S/c24-16(12-9-19-15(22-17(12)25)13-7-4-8-27-13)20-10-14-21-18(26-23-14)11-5-2-1-3-6-11/h1-9H,10H2,(H,20,24)(H,19,22,25)
• InChIKey: WZSPBHDYWSKIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.65714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.1208234
• LogD (pH = 7.4): 4.120594
• Log P: 4.1208267
• 摩尔折射率: 121.1338 cm^3
• 极化性: 37.80083 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: 2.78
• LOG S: -4.34
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5