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

• ChemBase编号: 564474
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: n1c(onc1CNC(=O)c1cnc(nc1)CC)c1sccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C14H13N5O2S/c1-2-11-15-6-9(7-16-11)13(20)17-8-12-18-14(21-19-12)10-4-3-5-22-10/h3-7H,2,8H2,1H3,(H,17,20)
• InChIKey: OLEPWDLIVQWPMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.790908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.92952
• LogD (pH = 7.4): 1.9295307
• Log P: 1.9295325
• 摩尔折射率: 92.6796 cm^3
• 极化性: 30.566755 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 1.67
• LOG S: -2.92
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5