ethyl 2-hydroxy-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate

• ChemBase编号: 111916
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: CCOC(=O)C1=C(C)NC(=NC1c1ccccc1)O
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=NC1c1ccccc1)O
• InChI: InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18)
• InChIKey: URMNHHAUVFEMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-hydroxy-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2-hydroxy-4-methyl-6-phenyl-3,6-dihydropyrimidine-5-carboxylate
• 别名: ETHYL-2-HYDROXY-4-METHYL-6-PHENYL-3-6-DIHYDRO PYRIMIDINE-5-CARBOXYLATE

登记号

• PubChem SID: 162106710
• PubChem CID: 220272

理论计算性质

• Acid pKa: 8.7220955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1592355
• LogD (pH = 7.4): 2.1506114
• Log P: 2.1710064
• 摩尔折射率: 71.9556 cm^3
• 极化性: 27.34352 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05221702

MP Biomedicals Rare Chemical collection