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

• ChemBase编号: 82305
• 分子式: C14H14BrClN2O3
• 平均质量: 373.62956
• 单一同位素质量: 371.987632
• SMILES: N1C(=O)NC(c2c(cccc2)Cl)C(=C1CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CBr)NC(=O)NC1c1ccccc1Cl
• InChI: InChI=1S/C14H14BrClN2O3/c1-2-21-13(19)11-10(7-15)17-14(20)18-12(11)8-5-3-4-6-9(8)16/h3-6,12H,2,7H2,1H3,(H2,17,18,20)
• InChIKey: JNUSJEKFDIAYTJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00723915
• PubChem SID: 162069424
• PubChem CID: 2778352

理论计算性质

• Acid pKa: 11.602397
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.337524
• LogD (pH = 7.4): 2.3375
• Log P: 2.3375242
• 摩尔折射率: 83.8169 cm^3
• 极化性: 31.94655 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