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

• ChemBase编号: 646449
• 分子式: C21H15N5
• 平均质量: 337.3773
• 单一同位素质量: 337.13274551
• SMILES: c1(c(c(nc(c1)c1cnccc1)N)C#N)c1c2c(nccc2)ccc1C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)ccc2c1cccn2)c1cccnc1
• InChI: InChI=1S/C21H15N5/c1-13-6-7-18-15(5-3-9-25-18)20(13)16-10-19(14-4-2-8-24-12-14)26-21(23)17(16)11-22/h2-10,12H,1H3,(H2,23,26)
• InChIKey: RGQSBWHEHWXCKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.203667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4470677
• LogD (pH = 7.4): 3.5100656
• Log P: 3.5109057
• 摩尔折射率: 101.3426 cm^3
• 极化性: 41.981274 Å^3
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.05
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 2