methyl 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylate

• ChemBase编号: 88401
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: n1c(nc(cc1OC)OC)C1C(CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCCCC1c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C14H20N2O4/c1-18-11-8-12(19-2)16-13(15-11)9-6-4-5-7-10(9)14(17)20-3/h8-10H,4-7H2,1-3H3
• InChIKey: GGBJQSWAUXUEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylate
• IUPAC传统名: methyl 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylate
• 别名: Methyl 2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanoate

登记号

• MDL号: MFCD01568098
• PubChem SID: 162075359
• PubChem CID: 4126911

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7396772
• LogD (pH = 7.4): 2.7397904
• Log P: 2.7397919
• 摩尔折射率: 73.1113 cm^3
• 极化性: 28.40145 Å^3
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true