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

• ChemBase编号: 487174
• 分子式: C18H14N4
• 平均质量: 286.33056
• 单一同位素质量: 286.12184647
• SMILES: c1(c(nc(cc1c1cnccc1)c1cc(ccc1)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1cccc(c1)C
• InChI: InChI=1S/C18H14N4/c1-12-4-2-5-13(8-12)17-9-15(14-6-3-7-21-11-14)16(10-19)18(20)22-17/h2-9,11H,1H3,(H2,20,22)
• InChIKey: GPTHBIGWCVKCLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.236778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3090985
• LogD (pH = 7.4): 3.3526597
• Log P: 3.3532512
• 摩尔折射率: 87.4213 cm^3
• 极化性: 35.30517 Å^3
• 极化表面积: 75.59 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.79
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2