methyl 2-[2-chloro-4-(trifluoromethyl)pyrimidine-5-amido]thiophene-3-carboxylate

• ChemBase编号: 95769
• 分子式: C12H7ClF3N3O3S
• 平均质量: 365.7154896
• 单一同位素质量: 364.98487444
• SMILES: N(c1c(C(=O)OC)ccs1)C(=O)c1c(nc(nc1)Cl)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccsc1NC(=O)c1cnc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C12H7ClF3N3O3S/c1-22-10(21)5-2-3-23-9(5)19-8(20)6-4-17-11(13)18-7(6)12(14,15)16/h2-4H,1H3,(H,19,20)
• InChIKey: PHHJDWSBUKRMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-chloro-4-(trifluoromethyl)pyrimidine-5-amido]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-[2-chloro-4-(trifluoromethyl)pyrimidine-5-amido]thiophene-3-carboxylate
• 别名: methyl 2-({[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbonyl}amino)thiophene-3-carboxylate

登记号

• MDL号: MFCD00816632
• PubChem SID: 162082418
• PubChem CID: 2780360

理论计算性质

• Acid pKa: 7.391652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9085238
• LogD (pH = 7.4): 3.630077
• Log P: 3.9137843
• 摩尔折射率: 77.6471 cm^3
• 极化性: 27.915775 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true