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

• ChemBase编号: 515113
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c12c(nc(nc1N(CCc1c[nH]nc1)C)c1ncccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccccn1)CCc1c[nH]nc1
• InChI: InChI=1S/C17H18N8/c1-24(8-6-12-9-19-20-10-12)16-13-11-21-25(2)17(13)23-15(22-16)14-5-3-4-7-18-14/h3-5,7,9-11H,6,8H2,1-2H3,(H,19,20)
• InChIKey: XMJNKEQXVGDNEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512662
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4791782
• LogD (pH = 7.4): 2.47939
• Log P: 2.4793928
• 摩尔折射率: 118.5853 cm^3
• 极化性: 36.326134 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: 1.03
• LOG S: -2.52
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5