N4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase编号: 392619
• 分子式: C11H14N8
• 平均质量: 258.28246
• 单一同位素质量: 258.13414249
• SMILES: n1c2c(c(nc1N)NCc1c(n(nc1)C)C)cn[nH]2
• Canonical SMILES: Nc1nc(NCc2cnn(c2C)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C11H14N8/c1-6-7(4-15-19(6)2)3-13-9-8-5-14-18-10(8)17-11(12)16-9/h4-5H,3H2,1-2H3,(H4,12,13,14,16,17,18)
• InChIKey: WCXAKLDHKKOORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951767
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.0044040335
• LogD (pH = 7.4): -0.0038621328
• Log P: 0.009249607
• 摩尔折射率: 86.5094 cm^3
• 极化性: 26.257576 Å^3
• 极化表面积: 110.33 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: 3
• Log P: 0.6
• LOG S: -1.59
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 3