ethyl 4-chloro-5-methyl-2-[(phenylsulfanyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 232900
• 分子式: C17H15ClN2O2S2
• 平均质量: 378.8962
• 单一同位素质量: 378.02634741
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CSc1ccccc1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CSc1ccccc1
• InChI: InChI=1S/C17H15ClN2O2S2/c1-3-22-17(21)14-10(2)13-15(18)19-12(20-16(13)24-14)9-23-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
• InChIKey: MHJLDMRMGLPZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-5-methyl-2-[(phenylsulfanyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 4-chloro-5-methyl-2-[(phenylsulfanyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 4-chloro-5-methyl-2-[(phenylthio)methyl]thieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD04625430
• PubChem SID: 164288810
• PubChem CID: 2404984

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7017894
• LogD (pH = 7.4): 5.70179
• Log P: 5.70179
• 摩尔折射率: 100.5101 cm^3
• 极化性: 38.551792 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 52 - 54°C
• 疏水性(logP): 4.762

产品相关信息

• 纯度: 95%