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

• ChemBase编号: 690833
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12c(c(nc(n1)C)NC(c1cc(c(cc1)C)C)c1cnccc1)cnn2C
• Canonical SMILES: Cc1nc(NC(c2ccc(c(c2)C)C)c2cccnc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H22N6/c1-13-7-8-16(10-14(13)2)19(17-6-5-9-22-11-17)26-20-18-12-23-27(4)21(18)25-15(3)24-20/h5-12,19H,1-4H3,(H,24,25,26)
• InChIKey: HPQSCRCCVWWFES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.499008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5679615
• LogD (pH = 7.4): 3.8042662
• Log P: 3.8078742
• 摩尔折射率: 119.8586 cm^3
• 极化性: 40.51362 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: 2.76
• LOG S: -2.87
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4