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

• ChemBase编号: 678263
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(c2c(c(nc(c3cn(nc3)c3ccccc3)c2)N)C#N)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(n1C)C)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H17N7/c1-13-23-11-19(26(13)2)16-8-18(25-20(22)17(16)9-21)14-10-24-27(12-14)15-6-4-3-5-7-15/h3-8,10-12H,1-2H3,(H2,22,25)
• InChIKey: XPMJBKWCJXJEPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.022152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4281088
• LogD (pH = 7.4): 2.2176435
• Log P: 2.2915926
• 摩尔折射率: 105.0684 cm^3
• 极化性: 41.7884 Å^3
• 极化表面积: 98.34 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.88
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3