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

• ChemBase编号: 450185
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: c1(nc(c(c(c1)C)C#N)C)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1c1cc(C)c(c(n1)C)C#N
• InChI: InChI=1S/C15H15N3O/c1-4-19-15-12(6-5-7-17-15)14-8-10(2)13(9-16)11(3)18-14/h5-8H,4H2,1-3H3
• InChIKey: TUWTYOUZGGMMAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8651555
• LogD (pH = 7.4): 2.865455
• Log P: 2.8654587
• 摩尔折射率: 73.388 cm^3
• 极化性: 29.23048 Å^3
• 极化表面积: 58.8 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: 2.8
• LOG S: -3.7
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3