2-amino-4-(2,4-dimethoxy-3-methylphenyl)-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 385514
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(c(c(nc(c1)c1cnccc1)N)C#N)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1OC)C)OC)c1cccnc1
• InChI: InChI=1S/C20H18N4O2/c1-12-18(25-2)7-6-14(19(12)26-3)15-9-17(13-5-4-8-23-11-13)24-20(22)16(15)10-21/h4-9,11H,1-3H3,(H2,22,24)
• InChIKey: DNQJATNVWWRAAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.165787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0149963
• LogD (pH = 7.4): 3.0376108
• Log P: 3.0379086
• 摩尔折射率: 100.3477 cm^3
• 极化性: 40.249866 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: 3.15
• LOG S: -4.68
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4