ethyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 232922
• 分子式: C11H11ClN2O2S
• 平均质量: 270.73524
• 单一同位素质量: 270.02297628
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)C
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)C
• InChI: InChI=1S/C11H11ClN2O2S/c1-4-16-11(15)8-5(2)7-9(12)13-6(3)14-10(7)17-8/h4H2,1-3H3
• InChIKey: YYCUXTBJUMPPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD00520812
• PubChem SID: 164288832
• PubChem CID: 2304084

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7041554
• LogD (pH = 7.4): 3.7041686
• Log P: 3.7041686
• 摩尔折射率: 68.1047 cm^3
• 极化性: 25.893522 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 145 - 147°C
• 疏水性(logP): 3.134

产品相关信息

• 纯度: 95%