5-(2-ethoxypyridin-3-yl)-2-methoxy-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 346088
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c(c(c(nc1OC)C)c1c(nccc1)OCC)C)C#N
• Canonical SMILES: CCOc1ncccc1c1c(C)nc(c(c1C)C#N)OC
• InChI: InChI=1S/C16H17N3O2/c1-5-21-15-12(7-6-8-18-15)14-10(2)13(9-17)16(20-4)19-11(14)3/h6-8H,5H2,1-4H3
• InChIKey: WHVNADJLEMGVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethoxypyridin-3-yl)-2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 5-(2-ethoxypyridin-3-yl)-2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2'-ethoxy-6-methoxy-2,4-dimethyl-3,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9158442
• LogD (pH = 7.4): 2.9163876
• Log P: 2.9163945
• 摩尔折射率: 80.5367 cm^3
• 极化性: 31.732283 Å^3
• 极化表面积: 68.03 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: 5
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.29
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 4