ethyl 5-methyl-4-oxo-2-(trichloromethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 231320
• 分子式: C11H9Cl3N2O3S
• 平均质量: 355.62476
• 单一同位素质量: 353.9399462
• SMILES: c12c(c(c(s2)C(=O)OCC)C)c(=O)[nH]c(n1)C(Cl)(Cl)Cl
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H9Cl3N2O3S/c1-3-19-9(18)6-4(2)5-7(17)15-10(11(12,13)14)16-8(5)20-6/h3H2,1-2H3,(H,15,16,17)
• InChIKey: OWOGJNQYWSTLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-4-oxo-2-(trichloromethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 5-methyl-4-oxo-2-(trichloromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: 5-Methyl-4-oxo-2-trichloromethyl-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03965816
• PubChem SID: 164287230
• PubChem CID: 2388822

理论计算性质

• Acid pKa: 8.5332775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4780564
• LogD (pH = 7.4): 3.4512093
• Log P: 3.4784126
• 摩尔折射率: 80.7694 cm^3
• 极化性: 29.475908 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.161

产品相关信息

• 纯度: 95%