2-(2-methoxypyridin-3-yl)-6-methylpyridine-3-carbonitrile

• ChemBase编号: 619710
• 分子式: C13H11N3O
• 平均质量: 225.24594
• 单一同位素质量: 225.09021199
• SMILES: c1(c2c(nccc2)OC)nc(ccc1C#N)C
• Canonical SMILES: COc1ncccc1c1nc(C)ccc1C#N
• InChI: InChI=1S/C13H11N3O/c1-9-5-6-10(8-14)12(16-9)11-4-3-7-15-13(11)17-2/h3-7H,1-2H3
• InChIKey: KVTZUCNGVOCDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxypyridin-3-yl)-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-(2-methoxypyridin-3-yl)-6-methylpyridine-3-carbonitrile
• 别名: 2'-methoxy-6-methyl-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): 1.994997
• LogD (pH = 7.4): 1.9952264
• Log P: 1.9952292
• 摩尔折射率: 63.5982 cm^3
• 极化性: 25.622942 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: 1.71
• LOG S: -2.57
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 2