ethyl 4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-[(1,1,1,3,3,3-2H6)propan-2-yl]pyrimidine-5-carboxylate

• ChemBase编号: 168572
• 分子式: C18H22FN3O4S
• 平均质量: 395.4483832
• 单一同位素质量: 395.13150542
• SMILES: n1c(nc(c(c1c1ccc(cc1)F)C(=O)OCC)C(C)C)N(C)S(=O)(=O)C
• Canonical SMILES: CCOC(=O)c1c(nc(nc1C(C)C)N(S(=O)(=O)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O4S/c1-6-26-17(23)14-15(11(2)3)20-18(22(4)27(5,24)25)21-16(14)12-7-9-13(19)10-8-12/h7-11H,6H2,1-5H3
• InChIKey: TYISRAUZBAYPKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pyrimidine-5-carboxylate
• 别名: 4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinecarboxylic Acid Ethyl Ester; Ethyl 4-(4-Fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidine-5-carboxylate-d6

登记号

• CAS号: 1189696-04-5
• PubChem SID: 162262704
• PubChem CID: 71316589

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2362916
• LogD (pH = 7.4): 3.2362916
• Log P: 3.2362916
• 摩尔折射率: 99.7956 cm^3
• 极化性: 39.89987 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Diethyl Ether; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - E917912

An intermediate of Rosuvastatin (R700500).