ethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 237419
• 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(nc2S)Cc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(S)nc(n2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H15ClN2O2S2/c1-3-22-17(21)14-9(2)13-15(23)19-12(20-16(13)24-14)8-10-4-6-11(18)7-5-10/h4-7H,3,8H2,1-2H3,(H,19,20,23)
• InChIKey: RCWOVCVMWKZPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 2-(4-chlorobenzyl)-4-mercapto-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD06349071
• PubChem SID: 164293329
• PubChem CID: 2119988

理论计算性质

• Acid pKa: 7.2949286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.9144106
• LogD (pH = 7.4): 5.58361
• Log P: 5.921072
• 摩尔折射率: 100.0886 cm^3
• 极化性: 38.405758 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.686

产品相关信息

• 纯度: 95%