2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 367458
• 分子式: C20H20N8
• 平均质量: 372.4264
• 单一同位素质量: 372.18109268
• SMILES: c12c(c3c(c(nc(c4c(nn(c4C)C)C)c3)N)C#N)cnn1c(cc(n2)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn2c1nc(C)cc2C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H20N8/c1-10-6-11(2)28-20(24-10)16(9-23-28)14-7-17(25-19(22)15(14)8-21)18-12(3)26-27(5)13(18)4/h6-7,9H,1-5H3,(H2,22,25)
• InChIKey: WVXDVUIRAJJHAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.993668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8258233
• LogD (pH = 7.4): 1.8269378
• Log P: 1.8269521
• 摩尔折射率: 130.6384 cm^3
• 极化性: 42.008858 Å^3
• 极化表面积: 110.71 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.84
• 极化表面积: 110.71 Å^2
• 可自由旋转的化学键: 2