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

• ChemBase编号: 232524
• 分子式: C14H15BrN2O3
• 平均质量: 339.1845
• 单一同位素质量: 338.02660435
• SMILES: C1(=C(NC(=O)NC1c1ccccc1)CBr)C(=O)OCC
• Canonical SMILES: BrCC1=C(C(=O)OCC)C(NC(=O)N1)c1ccccc1
• InChI: InChI=1S/C14H15BrN2O3/c1-2-20-13(18)11-10(8-15)16-14(19)17-12(11)9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3,(H2,16,17,19)
• InChIKey: OVFDHKGBFHKINA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00591303
• PubChem SID: 164288434
• PubChem CID: 3853349

理论计算性质

• Acid pKa: 12.1693
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7334794
• LogD (pH = 7.4): 1.733473
• Log P: 1.7334795
• 摩尔折射率: 79.0121 cm^3
• 极化性: 29.979668 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.978

产品相关信息

• 纯度: 95%