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

• ChemBase编号: 254043
• 分子式: C16H17BrN2O3
• 平均质量: 365.22178
• 单一同位素质量: 364.04225441
• SMILES: C1(=C(N(C(=O)NC1c1ccccc1)C1CC1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(CBr)N(C(=O)NC1c1ccccc1)C1CC1
• InChI: InChI=1S/C16H17BrN2O3/c1-22-15(20)13-12(9-17)19(11-7-8-11)16(21)18-14(13)10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,18,21)
• InChIKey: JBKGWKWOZKGXQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08868547
• PubChem SID: 164309953
• PubChem CID: 16375884

理论计算性质

• Acid pKa: 12.336502
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.065912
• LogD (pH = 7.4): 2.0659077
• Log P: 2.0659122
• 摩尔折射率: 86.3714 cm^3
• 极化性: 32.91195 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

分子性质

理化性质

• 疏水性(logP): 3.184

产品相关信息

• 纯度: 95%