(4E,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3-hydroxyhepta-4,6-dienoic acid

• ChemBase编号: 165720
• 分子式: C22H26FN3O5S
• 平均质量: 463.5223432
• 单一同位素质量: 463.15772017
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/C=C/C(CC(=O)O)O)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: OC(=O)CC(/C=C/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C)O
• InChI: InChI=1S/C22H26FN3O5S/c1-14(2)20-18(8-6-5-7-17(27)13-19(28)29)21(15-9-11-16(23)12-10-15)25-22(24-20)26(3)32(4,30)31/h5-12,14,17,27H,13H2,1-4H3,(H,28,29)/b7-5+,8-6+
• InChIKey: LJMOPUJXEWUJRZ-KQQUZDAGSA-N

名称和登记号

名称

• IUPAC标准名: (4E,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3-hydroxyhepta-4,6-dienoic acid
• IUPAC传统名: (4E,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3-hydroxyhepta-4,6-dienoic acid
• 别名: (4E,6E)-7-[4-(4-Fluorophenyl)-6-isopropyl-2-(N-methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3-hydroxyhepta-4,6-dienoic Acid; rac-(4E,6E)-5-Dehydroxy Rosuvastatin

登记号

• PubChem SID: 162259853
• PubChem CID: 71315358

理论计算性质

• LogD (pH = 7.4): -0.098178186
• Log P: 3.0205514
• 摩尔折射率: 120.929 cm^3
• 极化性: 47.234497 Å^3
• 极化表面积: 120.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 4.0680795
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.576312

详细说明

Toronto Research Chemicals - D230620

An impurity of Rosuvastatin (R700500).

参考文献

• Watanabe, M., et al.: Bioorg. Med. Chem., 5, 437 (1997)
• Lee, E., et al.: Clin. Pharmacol. Ther., 78, 330 (1997)