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

• ChemBase编号: 343689
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c1(c(n(nc1C)CCC)C)CNc1c2c(nc(n1)c1cnccc1)n(nc2)C
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C20H24N8/c1-5-9-28-14(3)16(13(2)26-28)11-22-19-17-12-23-27(4)20(17)25-18(24-19)15-7-6-8-21-10-15/h6-8,10,12H,5,9,11H2,1-4H3,(H,22,24,25)
• InChIKey: YEMRCAQQMCFHLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.290768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3978858
• LogD (pH = 7.4): 2.4078925
• Log P: 2.4080215
• 摩尔折射率: 144.1973 cm^3
• 极化性: 41.679127 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.29
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6