4-(3,5-dimethoxyphenyl)-2-methyl-6-(propan-2-yl)pyrimidine

• ChemBase编号: 522052
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(nc(nc(c1)C(C)C)C)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)c1nc(C)nc(c1)C(C)C
• InChI: InChI=1S/C16H20N2O2/c1-10(2)15-9-16(18-11(3)17-15)12-6-13(19-4)8-14(7-12)20-5/h6-10H,1-5H3
• InChIKey: RMIIEAGZGNBKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethoxyphenyl)-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-(3,5-dimethoxyphenyl)-6-isopropyl-2-methylpyrimidine
• 别名: 4-(3,5-dimethoxyphenyl)-6-isopropyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5900009
• LogD (pH = 7.4): 3.5929434
• Log P: 3.592981
• 摩尔折射率: 78.8302 cm^3
• 极化性: 31.751547 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.42
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4