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

• ChemBase编号: 250810
• 分子式: C17H19BrN2O3
• 平均质量: 379.24836
• 单一同位素质量: 378.05790448
• SMILES: C1(=C(N(C(=O)NC1c1ccccc1)C1CC1)CBr)C(=O)OCC
• Canonical SMILES: BrCC1=C(C(=O)OCC)C(NC(=O)N1C1CC1)c1ccccc1
• InChI: InChI=1S/C17H19BrN2O3/c1-2-23-16(21)14-13(10-18)20(12-8-9-12)17(22)19-15(14)11-6-4-3-5-7-11/h3-7,12,15H,2,8-10H2,1H3,(H,19,22)
• InChIKey: APJYTDRSOQCJPY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07687986
• PubChem SID: 164306720
• PubChem CID: 16226812

理论计算性质

• Acid pKa: 12.400908
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.42272
• LogD (pH = 7.4): 2.4227164
• Log P: 2.4227202
• 摩尔折射率: 91.12 cm^3
• 极化性: 34.731518 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.713

产品相关信息

• 纯度: 95%