potassium 4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-olate

• ChemBase编号: 177331
• 分子式: C20H20FKN6O5
• 平均质量: 482.5067032
• 单一同位素质量: 482.11162767
• SMILES: n1c(n(c(=O)c(c1C(=O)NCc1ccc(cc1)F)[O-])C)C(NC(=O)c1nnc(o1)C)(C)C.[K+]
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1[O-])C)C(NC(=O)c1nnc(o1)C)(C)C.[K+]
• InChI: InChI=1S/C20H21FN6O5.K/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11;/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30);/q;+1/p-1
• InChIKey: IFUKBHBISRAZTF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-olate
• IUPAC传统名: potassium 4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxopyrimidin-5-olate
• 别名: N-[(4-Fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxamide Potassium Salt; Raltegravir Potassium Salt

登记号

• CAS号: 871038-72-1
• PubChem SID: 164233241
• PubChem CID: 23668479

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 5.617114
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.63454485
• LogD (pH = 7.4): -2.1705122
• Log P: -0.38822657
• 摩尔折射率: 123.142 cm^3
• 极化性: 40.502254 Å^3
• 极化表面积: 152.85 Å^2
• 可自由旋转的化学键: 6

分子性质

理化性质

• 溶解度: DMSO; Ethanol; Methanol; Water
• 外观: Off-White Solid
• 熔点: 155-157°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - R100300

A potent human immunodeficiency virus (HIV) integrase inhibitor. A novel anti-AIDS drug.

参考文献

• Wade, K., et al.: J. Pharmacol. Biomed. Anal., 8, 401 (1990)
• Hazuda, D., et al.: Science, 287, 646 (1990)
• Williams, J., et al.: Drug Metab. Dispos., 32, 1201 (1990)
• Duckett, C., et al.: Xenobiotica, 36, 59 (1990)
• Miners, J., et al.: Biochem. Pharmacol