N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 593892
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c12nc(nc(c1cnn2C)NCCc1c(n(nc1C)CC)C)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1C)CCNc1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C20H24N8/c1-5-28-14(3)16(13(2)26-28)8-10-22-19-17-12-23-27(4)20(17)25-18(24-19)15-7-6-9-21-11-15/h6-7,9,11-12H,5,8,10H2,1-4H3,(H,22,24,25)
• InChIKey: IKEWJZLIMMUNJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.980999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.178371
• LogD (pH = 7.4): 2.1889753
• Log P: 2.189112
• 摩尔折射率: 144.4283 cm^3
• 极化性: 41.603848 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: 1.61
• LOG S: -4.8
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6