2-amino-6-(2,5-dimethoxyphenyl)-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 475273
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(c(nc(c2c(ccc(c2)OC)OC)cc1c1cnccc1)N)C#N
• Canonical SMILES: COc1ccc(c(c1)c1nc(N)c(c(c1)c1cccnc1)C#N)OC
• InChI: InChI=1S/C19H16N4O2/c1-24-13-5-6-18(25-2)15(8-13)17-9-14(12-4-3-7-22-11-12)16(10-20)19(21)23-17/h3-9,11H,1-2H3,(H2,21,23)
• InChIKey: KPVOBSMWHCDWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,5-dimethoxyphenyl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,5-dimethoxyphenyl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-(2,5-dimethoxyphenyl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.14508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4808645
• LogD (pH = 7.4): 2.5239031
• Log P: 2.5244873
• 摩尔折射率: 95.3065 cm^3
• 极化性: 38.48406 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4