N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 552601
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c12c(nc(nc1N(Cc1cc(n[nH]1)C(C)(C)C)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C20H24N8/c1-20(2,3)16-9-14(25-26-16)12-27(4)18-15-11-22-28(5)19(15)24-17(23-18)13-7-6-8-21-10-13/h6-11H,12H2,1-5H3,(H,25,26)
• InChIKey: FSKVLDBEWFJSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,1-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.414488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6505191
• LogD (pH = 7.4): 3.6696324
• Log P: 3.669881
• 摩尔折射率: 132.3737 cm^3
• 极化性: 41.839233 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5