1,3-dimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 660881
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12c(c(nc(n1)c1ncccc1)NC(Cc1nccnc1)C)c(nn2C)C
• Canonical SMILES: CC(Nc1nc(nc2c1c(C)nn2C)c1ccccn1)Cc1nccnc1
• InChI: InChI=1S/C19H20N8/c1-12(10-14-11-20-8-9-21-14)23-18-16-13(2)26-27(3)19(16)25-17(24-18)15-6-4-5-7-22-15/h4-9,11-12H,10H2,1-3H3,(H,23,24,25)
• InChIKey: DXWGIXNMTNCYDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.923481
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7455909
• LogD (pH = 7.4): 1.7457387
• Log P: 1.7457407
• 摩尔折射率: 124.7818 cm^3
• 极化性: 39.48826 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.26
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5