methyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate

• ChemBase编号: 173624
• 分子式: C16H17FN2O2S
• 平均质量: 320.3817832
• 单一同位素质量: 320.09947701
• SMILES: c1(ccc(cc1)c1nc(nc(c1C(=O)OC)C(C)C)SC)F
• Canonical SMILES: COC(=O)c1c(nc(nc1C(C)C)SC)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN2O2S/c1-9(2)13-12(15(20)21-3)14(19-16(18-13)22-4)10-5-7-11(17)8-6-10/h5-9H,1-4H3
• InChIKey: ZOHVECQKEABYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate
• IUPAC传统名: methyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylsulfanyl)pyrimidine-5-carboxylate
• 别名: 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylthio)-5-pyrimidinecarboxylic Acid Methyl Ester; Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylthio)pyrimidine-5-carboxylate

登记号

• CAS号: 160009-35-8
• PubChem SID: 164229534
• PubChem CID: 11652673

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.910792
• LogD (pH = 7.4): 4.9108844
• Log P: 4.9108853
• 摩尔折射率: 86.226 cm^3
• 极化性: 33.933434 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: true

详细说明

Toronto Research Chemicals - M303925

An intermediate of Rosuvastatin (R700500).

参考文献

• Laufer, S., et al.: J. Med. Chem., 45, 2733 (2002)
• Palani, A., et al.: Bioorg. Med. Chem. Lett., 13, 709 (2002)