2-methoxy-4-(2-methoxypyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 753110
• 分子式: C13H11N3O2
• 平均质量: 241.24534
• 单一同位素质量: 241.08512661
• SMILES: c1(c(c2c(nccc2)OC)ccnc1OC)C#N
• Canonical SMILES: COc1ncccc1c1ccnc(c1C#N)OC
• InChI: InChI=1S/C13H11N3O2/c1-17-12-10(4-3-6-15-12)9-5-7-16-13(18-2)11(9)8-14/h3-7H,1-2H3
• InChIKey: MGFATFQHOAVKGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9142742
• LogD (pH = 7.4): 1.9147885
• Log P: 1.914795
• 摩尔折射率: 66.1554 cm^3
• 极化性: 26.36457 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: 1.99
• LOG S: -2.92
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 3