5-{[3-bromo-4-(2H3)methoxy-5-methoxyphenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 166254
• 分子式: C13H15BrN4O2
• 平均质量: 339.1878
• 单一同位素质量: 338.03783774
• SMILES: c1(c(c(cc(c1)Cc1c(nc(nc1)N)N)OC)OC)Br
• Canonical SMILES: COc1c(Br)cc(cc1OC)Cc1cnc(nc1N)N
• InChI: InChI=1S/C13H15BrN4O2/c1-19-10-5-7(4-9(14)11(10)20-2)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
• InChIKey: XJSNBPJINGRLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-bromo-4-(^2H₃)methoxy-5-methoxyphenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-{[3-bromo-4-(^2H₃)methoxy-5-methoxyphenyl]methyl}pyrimidine-2,4-diamine
• 别名: 5-[[3-Bromo-4-(methoxy-d3)-5-methoxyphenyl]methyl]-2,4-diaminopyrimidine; 2,4-Diamino-5-(5-bromoveratryl)pyrimidine; 2,4-Diamino-5-[3-methoxy-4-(methoxy-d3)-5-bromobenzyl]pyrimidine; 2,4-Diamino-5-[3-bromo-4-(methoxy-d3)-5-methoxybenzyl]pyrimidine; 5-[3’-Bromo-4’-(methoxy-d3)-5’-methoxybenzyl]-2,4-diaminopyrimidine; 4-Desmethoxy-4-bromo Trimethoprim-d3

登记号

• PubChem SID: 162260387
• PubChem CID: 71315650

理论计算性质

• Acid pKa: 17.337008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.946331
• LogD (pH = 7.4): 2.022358
• Log P: 2.2103312
• 摩尔折射率: 82.669 cm^3
• 极化性: 30.087158 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D290312

A labelled impurity of Trimethoprim (T795615) with inhibitory effects on the enzyme dihydrofolate reductase.

参考文献

• Kompis, I. et al.: Enzyme Inhib. Proc. Meet., 177 (1980)
• Hess, S. et al.: J. Pharmac. Biomed. Anal., 25, 531 (1980)