N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 469836
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H20N6/c1-10-6-11(2)19-13(7-10)8-21(4)15-14-12(3)20-22(5)16(14)18-9-17-15/h6-7,9H,8H2,1-5H3
• InChIKey: AQXVGCWMGLMIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1,3-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(4,6-dimethyl-2-pyridinyl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82380605
• LogD (pH = 7.4): 1.8972343
• Log P: 1.9308711
• 摩尔折射率: 98.8058 cm^3
• 极化性: 32.75482 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -1.82
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3