2-amino-6-(2-methylbutan-2-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 778529
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c1(c(nc(cc1c1cnccc1)C(CC)(C)C)N)C#N
• Canonical SMILES: CCC(c1nc(N)c(c(c1)c1cccnc1)C#N)(C)C
• InChI: InChI=1S/C16H18N4/c1-4-16(2,3)14-8-12(11-6-5-7-19-10-11)13(9-17)15(18)20-14/h5-8,10H,4H2,1-3H3,(H2,18,20)
• InChIKey: QPYMTDJRMWABIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-methylbutan-2-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-methylbutan-2-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-(1,1-dimethylpropyl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.486702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1349564
• LogD (pH = 7.4): 3.1815953
• Log P: 3.1822293
• 摩尔折射率: 80.5108 cm^3
• 极化性: 31.625553 Å^3
• 极化表面积: 75.59 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.62
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 3