3-({2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 632217
• 分子式: C13H13N7O2S
• 平均质量: 331.35302
• 单一同位素质量: 331.08514369
• SMILES: c1(nc(no1)Cn1c(c2cnc(nc2)SCC)ncc1)C(=O)N
• Canonical SMILES: CCSc1ncc(cn1)c1nccn1Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C13H13N7O2S/c1-2-23-13-16-5-8(6-17-13)11-15-3-4-20(11)7-9-18-12(10(14)21)22-19-9/h3-6H,2,7H2,1H3,(H2,14,21)
• InChIKey: UMUDMAGVCNJMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(ethylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({2-[2-(ethylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({2-[2-(ethylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.185899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47663903
• LogD (pH = 7.4): 0.83118075
• Log P: 0.8389962
• 摩尔折射率: 96.4731 cm^3
• 极化性: 31.799603 Å^3
• 极化表面积: 125.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.06
• 极化表面积: 125.61 Å^2
• 可自由旋转的化学键: 6