ethyl 6-(bromomethyl)-1-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 121782
• 分子式: C15H17BrN2O3
• 平均质量: 353.21108
• 单一同位素质量: 352.04225441
• SMILES: C1(=C(N(C(=O)NC1c1ccccc1)C)CBr)C(=O)OCC
• Canonical SMILES: BrCC1=C(C(=O)OCC)C(NC(=O)N1C)c1ccccc1
• InChI: InChI=1S/C15H17BrN2O3/c1-3-21-14(19)12-11(9-16)18(2)15(20)17-13(12)10-7-5-4-6-8-10/h4-8,13H,3,9H2,1-2H3,(H,17,20)
• InChIKey: QMPAHXHKKWCOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-(bromomethyl)-1-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 6-(bromomethyl)-1-methyl-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylate
• 别名: ethyl 6-(bromomethyl)-1-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

登记号

• PubChem SID: 162216135
• PubChem CID: 4358432

理论计算性质

• Acid pKa: 12.388983
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9571555
• LogD (pH = 7.4): 1.9571517
• Log P: 1.9571556
• 摩尔折射率: 83.9088 cm^3
• 极化性: 31.796366 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true