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

• ChemBase编号: 85499
• 分子式: C14H14Br2N2O3
• 平均质量: 418.08056
• 单一同位素质量: 415.93711632
• SMILES: N1C(=O)NC(c2cccc(c2)Br)C(=C1CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CBr)NC(=O)NC1c1cccc(c1)Br
• InChI: InChI=1S/C14H14Br2N2O3/c1-2-21-13(19)11-10(7-15)17-14(20)18-12(11)8-4-3-5-9(16)6-8/h3-6,12H,2,7H2,1H3,(H2,17,18,20)
• InChIKey: VWMLJOOPCLMVOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00176376
• PubChem SID: 162072615
• PubChem CID: 2795407

理论计算性质

• Acid pKa: 11.604289
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5022318
• LogD (pH = 7.4): 2.502208
• Log P: 2.502232
• 摩尔折射率: 86.6349 cm^3
• 极化性: 32.997013 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