ethyl 4-(4-fluorophenyl)-2-methanesulfonamido-6-(propan-2-yl)pyrimidine-5-carboxylate

• ChemBase编号: 168573
• 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)OCC)C(C)C)NS(=O)(=O)C)F
• Canonical SMILES: CCOC(=O)c1c(nc(nc1C(C)C)NS(=O)(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O4S/c1-5-25-16(22)13-14(10(2)3)19-17(21-26(4,23)24)20-15(13)11-6-8-12(18)9-7-11/h6-10H,5H2,1-4H3,(H,19,20,21)
• InChIKey: JGIQXSKIMRZIBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1035595-71-1
• PubChem SID: 162262705
• PubChem CID: 24987634

理论计算性质

• Acid pKa: 6.0943675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9265795
• LogD (pH = 7.4): 2.2051952
• Log P: 3.0126154
• 摩尔折射率: 94.8989 cm^3
• 极化性: 38.067364 Å^3
• 极化表面积: 98.25 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - E917915

An intermediate of Rosuvastatin (R700500).