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

• ChemBase编号: 232983
• 分子式: C10H15BrN2O3
• 平均质量: 291.1417
• 单一同位素质量: 290.02660435
• SMILES: C1(=C(NC(=O)NC1CC)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CBr)NC(=O)NC1CC
• InChI: InChI=1S/C10H15BrN2O3/c1-3-6-8(9(14)16-4-2)7(5-11)13-10(15)12-6/h6H,3-5H2,1-2H3,(H2,12,13,15)
• InChIKey: GTQZYHMJIKWHSW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06654957
• PubChem SID: 164288893
• PubChem CID: 3859727

理论计算性质

• Acid pKa: 12.262994
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.88833666
• LogD (pH = 7.4): 0.8883315
• Log P: 0.8883367
• 摩尔折射率: 63.6721 cm^3
• 极化性: 24.207354 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): 2.376

产品相关信息

• 纯度: 95%