2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-(2H3)methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide

• ChemBase编号: 160287
• 分子式: C16H19FN4O3
• 平均质量: 334.3454632
• 单一同位素质量: 334.14411871
• SMILES: n1(c(nc(c(c1=O)O)C(=O)NCc1ccc(cc1)F)C(N)(C)C)C
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(N)(C)C
• InChI: InChI=1S/C16H19FN4O3/c1-16(2,18)15-20-11(12(22)14(24)21(15)3)13(23)19-8-9-4-6-10(17)7-5-9/h4-7,22H,8,18H2,1-3H3,(H,19,23)
• InChIKey: AQLZTHZLYFFVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-(^2H₃)methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 2-(2-aminopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-(^2H₃)methyl-6-oxopyrimidine-4-carboxamide
• 别名: 2-(1-Amino-1-methylethyl)-N-[(4-fluorophenyl)methyl]-1,6-dihydro-5-hydroxy-1-(methyl-d3)-6-oxo-4-pyrimidinecarboxamide; 2-(1-Amino-1-methylethyl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide-d3

登记号

• PubChem SID: 162254422
• PubChem CID: 57369141

理论计算性质

• Acid pKa: 6.099522
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9047748
• LogD (pH = 7.4): -1.3990043
• Log P: -1.3730149
• 摩尔折射率: 87.6339 cm^3
• 极化性: 32.801697 Å^3
• 极化表面积: 108.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid (Powder)

详细说明

Toronto Research Chemicals - A616152

An labelled intermediate in the preparation of labelled HIV-integrase inhibitors

参考文献

• Summa, V., et al.: J. Med. Chem., 51, 5843 (2008)