5-(2,6-dimethoxyphenyl)-2,3-dimethylpyrazine

• ChemBase编号: 642387
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(nc(c(nc1)C)C)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1cnc(c(n1)C)C)OC
• InChI: InChI=1S/C14H16N2O2/c1-9-10(2)16-11(8-15-9)14-12(17-3)6-5-7-13(14)18-4/h5-8H,1-4H3
• InChIKey: XSNYMNJYUCEQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-2,3-dimethylpyrazine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-2,3-dimethylpyrazine
• 别名: 5-(2,6-dimethoxyphenyl)-2,3-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5183642
• LogD (pH = 7.4): 1.5183743
• Log P: 1.5183744
• 摩尔折射率: 68.6178 cm^3
• 极化性: 28.068163 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.66
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3