methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5-hydroxy-1-(2H3)methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate

• ChemBase编号: 167657
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: n1(c(nc(c(c1=O)O)C(=O)OC)C(NC(=O)OCc1ccccc1)(C)C)C
• Canonical SMILES: COC(=O)c1nc(n(c(=O)c1O)C)C(NC(=O)OCc1ccccc1)(C)C
• InChI: InChI=1S/C18H21N3O6/c1-18(2,20-17(25)27-10-11-8-6-5-7-9-11)16-19-12(15(24)26-4)13(22)14(23)21(16)3/h5-9,22H,10H2,1-4H3,(H,20,25)
• InChIKey: SNDXNBICJATRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5-hydroxy-1-(^2H₃)methyl-6-oxo-1,6-dihydropyrimidine-4-carboxylate
• IUPAC传统名: methyl 2-(2-{[(benzyloxy)carbonyl]amino}propan-2-yl)-5-hydroxy-1-(^2H₃)methyl-6-oxopyrimidine-4-carboxylate
• 别名: 1,6-Dihydro-5-hydroxy-1-methyl-2-[1-methyl-1-[[benzylcarbamoyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxylic Acid Methyl Ester-d3

登记号

• PubChem SID: 162261790
• PubChem CID: 71316179

理论计算性质

• Acid pKa: 5.5656133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4452819
• LogD (pH = 7.4): -0.11739038
• Log P: 1.7146327
• 摩尔折射率: 96.5351 cm^3
• 极化性: 36.782856 Å^3
• 极化表面积: 117.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO
• 外观: White Solid (Powder)

详细说明

Toronto Research Chemicals - D449242

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