methyl 4-(3-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 310793
• 分子式: C13H13BrN2O3
• 平均质量: 325.15792
• 单一同位素质量: 324.01095429
• SMILES: C1(=C(NC(=O)NC1c1cc(Br)ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=O)NC1c1cccc(c1)Br
• InChI: InChI=1S/C13H13BrN2O3/c1-7-10(12(17)19-2)11(16-13(18)15-7)8-4-3-5-9(14)6-8/h3-6,11H,1-2H3,(H2,15,16,18)
• InChIKey: YTHBJHRPIHXWEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: methyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• 别名: methyl 4-(3-bromophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

登记号

• CAS号: 299404-81-2
• MDL号: MFCD00426369

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.652247
• LogD (pH = 7.4): 1.6522417
• Log P: 1.6522471
• 摩尔折射率: 74.3081 cm^3
• 极化性: 28.253775 Å^3
• 极化表面积: 67.43 Å^2