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

• ChemBase编号: 605826
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c12c(nc(nc1N(Cc1nc(c[nH]1)C)C)c1ccncc1)n(nc2)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C17H18N8/c1-11-8-19-14(21-11)10-24(2)16-13-9-20-25(3)17(13)23-15(22-16)12-4-6-18-7-5-12/h4-9H,10H2,1-3H3,(H,19,21)
• InChIKey: JXVBGMKLFCNNBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.0006075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0592511
• LogD (pH = 7.4): 1.7023242
• Log P: 1.7220274
• 摩尔折射率: 117.3882 cm^3
• 极化性: 36.32301 Å^3

Provided by Chembridge

• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.93