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

• ChemBase编号: 730395
• 分子式: C14H13N5O3S
• 平均质量: 331.34972
• 单一同位素质量: 331.0739103
• SMILES: n1c(noc1CNC(=O)c1c(nc(nc1)C)O)Cc1sccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C14H13N5O3S/c1-8-15-6-10(14(21)17-8)13(20)16-7-12-18-11(19-22-12)5-9-3-2-4-23-9/h2-4,6H,5,7H2,1H3,(H,16,20)(H,15,17,21)
• InChIKey: ORGQMWOMAKEPMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.922317
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.511726
• LogD (pH = 7.4): 2.5116053
• Log P: 2.5117316
• 摩尔折射率: 84.4081 cm^3
• 极化性: 30.487633 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: 0.57
• LOG S: -2.1
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 5