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

• ChemBase编号: 463475
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12c(c(nc(n1)c1ccncc1)NCc1nc(cc(n1)C)C)c(nn2C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C19H20N8/c1-11-9-12(2)23-15(22-11)10-21-18-16-13(3)26-27(4)19(16)25-17(24-18)14-5-7-20-8-6-14/h5-9H,10H2,1-4H3,(H,21,24,25)
• InChIKey: UFGGDZQKZFXRJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.497957
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0098913
• LogD (pH = 7.4): 2.0120566
• Log P: 2.0120842
• 摩尔折射率: 126.2296 cm^3
• 极化性: 39.401413 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.46
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4