2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(6-methylquinolin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 550645
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c1(c2nc(c(c(c3c4c(nccc4)ccc3C)c2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)ccc2c1cccn2)c1cn(nc1C)C
• InChI: InChI=1S/C21H18N6/c1-12-6-7-18-14(5-4-8-24-18)20(12)15-9-19(25-21(23)16(15)10-22)17-11-27(3)26-13(17)2/h4-9,11H,1-3H3,(H2,23,25)
• InChIKey: PDFCFRIQSGGBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(6-methylquinolin-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,3-dimethylpyrazol-4-yl)-4-(6-methylquinolin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(6-methylquinolin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.14106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2465327
• LogD (pH = 7.4): 3.2872617
• Log P: 3.2878084
• 摩尔折射率: 116.9944 cm^3
• 极化性: 43.14984 Å^3
• 极化表面积: 93.41 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: 3.56
• LOG S: -5.09
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 2