N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 592867
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12c(nc(nc1N(CCc1c([nH]nc1C)C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: Cc1[nH]nc(c1CCN(c1nc(nc2c1cnn2C)c1ccncc1)C)C
• InChI: InChI=1S/C19H22N8/c1-12-15(13(2)25-24-12)7-10-26(3)18-16-11-21-27(4)19(16)23-17(22-18)14-5-8-20-9-6-14/h5-6,8-9,11H,7,10H2,1-4H3,(H,24,25)
• InChIKey: ODRHBJSTRUKLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.27384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.443778
• LogD (pH = 7.4): 2.4494598
• Log P: 2.4495325
• 摩尔折射率: 128.6985 cm^3
• 极化性: 39.84067 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.28
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5