N4-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase编号: 715110
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: n1c2c(c(nc1N)NCc1c(ccc(c1)C)C)cn[nH]2
• Canonical SMILES: Cc1ccc(c(c1)CNc1nc(N)nc2c1cn[nH]2)C
• InChI: InChI=1S/C14H16N6/c1-8-3-4-9(2)10(5-8)6-16-12-11-7-17-20-13(11)19-14(15)18-12/h3-5,7H,6H2,1-2H3,(H4,15,16,17,18,19,20)
• InChIKey: LRLDPHRDDDKZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC传统名: N4-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• 别名: N~4~-(2,5-dimethylbenzyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 8.951765
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.40431
• LogD (pH = 7.4): 2.3955896
• Log P: 2.408671
• 摩尔折射率: 82.5387 cm^3
• 极化性: 29.423498 Å^3
• 极化表面积: 92.51 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: 3
• 质子供体: 3
• Log P: 3.21
• LOG S: -3.9
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3