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

• ChemBase编号: 529713
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12c(NC(c3c(ccc(c3)C)C)c3cnccc3)ncnc1n(nc2C)C
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)Nc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C21H22N6/c1-13-7-8-14(2)17(10-13)19(16-6-5-9-22-11-16)25-20-18-15(3)26-27(4)21(18)24-12-23-20/h5-12,19H,1-4H3,(H,23,24,25)
• InChIKey: UOAAEAFFXUAMKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.210932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5060763
• LogD (pH = 7.4): 3.3489873
• Log P: 3.380425
• 摩尔折射率: 119.8257 cm^3
• 极化性: 40.512512 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.2
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4