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

• ChemBase编号: 651208
• 分子式: C14H13N3O
• 平均质量: 239.27252
• 单一同位素质量: 239.10586205
• SMILES: c1(c(c(cc(n1)C)C)C#N)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C14H13N3O/c1-9-6-10(2)17-14(12(9)7-15)11-4-5-13(18-3)16-8-11/h4-6,8H,1-3H3
• InChIKey: FQJQODOGEXYFTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5080783
• LogD (pH = 7.4): 2.5086434
• Log P: 2.5086508
• 摩尔折射率: 68.6394 cm^3
• 极化性: 27.382092 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.22
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 2