2-amino-6-cyclohexyl-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carbonitrile

• ChemBase编号: 720771
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c12c(c3c(c(nc(c3)C3CCCCC3)N)C#N)cnn1c(cc(n2)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn2c1nc(C)cc2C)C1CCCCC1
• InChI: InChI=1S/C20H22N6/c1-12-8-13(2)26-20(24-12)17(11-23-26)15-9-18(14-6-4-3-5-7-14)25-19(22)16(15)10-21/h8-9,11,14H,3-7H2,1-2H3,(H2,22,25)
• InChIKey: CVAAEUXIVBBFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclohexyl-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclohexyl-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclohexyl-4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.381052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2791462
• LogD (pH = 7.4): 3.279947
• Log P: 3.2799573
• 摩尔折射率: 113.0233 cm^3
• 极化性: 39.197342 Å^3
• 极化表面积: 92.89 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.07
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 2