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

• ChemBase编号: 173620
• 分子式: C17H20FN3O4S
• 平均质量: 381.4218032
• 单一同位素质量: 381.11585536
• SMILES: c1(ccc(cc1)c1nc(nc(c1C(=O)OC)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: COC(=O)c1c(nc(nc1C(C)C)N(S(=O)(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O4S/c1-10(2)14-13(16(22)25-4)15(11-6-8-12(18)9-7-11)20-17(19-14)21(3)26(5,23)24/h6-10H,1-5H3
• InChIKey: BYVHIGJQQZGFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidine-5-carboxylate
• IUPAC传统名: methyl 4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidine-5-carboxylate
• 别名: Methyl 4-(4-fluorophenyl)-6-isopropyl-2-[(N-methyl-N-methylsulfonyl)amino]pyrimidine-5-carboxylate; 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylic Acid Methyl Ester; Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-[N-methyl-N-(methylsulfonyl)amino]pyrimidine-5-carboxylate

登记号

• CAS号: 289042-11-1
• MDL号: MFCD08235142
• PubChem SID: 164229530
• PubChem CID: 9929821

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8794837
• LogD (pH = 7.4): 2.8794837
• Log P: 2.8794837
• 摩尔折射率: 95.047 cm^3
• 极化性: 38.06708 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - M303905

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)