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

• ChemBase编号: 470972
• 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)c1ccncc1)n(nc2)C
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C20H24N8/c1-5-10-28-14(3)16(13(2)26-28)11-22-19-17-12-23-27(4)20(17)25-18(24-19)15-6-8-21-9-7-15/h6-9,12H,5,10-11H2,1-4H3,(H,22,24,25)
• InChIKey: QRPTXHWCURMTEE-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-4-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-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.327557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4039886
• LogD (pH = 7.4): 2.4079704
• Log P: 2.4080215
• 摩尔折射率: 144.1973 cm^3
• 极化性: 41.67711 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.13
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6