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

• ChemBase编号: 663532
• 分子式: C21H18N8
• 平均质量: 382.42122
• 单一同位素质量: 382.16544262
• SMILES: c12nc(nc(c1cnn2C)NCc1c(n2cncc2)cccc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccccc1n1ccnc1)c1cccnc1
• InChI: InChI=1S/C21H18N8/c1-28-21-17(13-25-28)20(26-19(27-21)16-6-4-8-22-11-16)24-12-15-5-2-3-7-18(15)29-10-9-23-14-29/h2-11,13-14H,12H2,1H3,(H,24,26,27)
• InChIKey: CMQRKHKENRXYPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.38217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9889574
• LogD (pH = 7.4): 2.5306208
• Log P: 2.566422
• 摩尔折射率: 144.2285 cm^3
• 极化性: 43.004948 Å^3
• 极化表面积: 86.34 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: 1.41
• LOG S: -3.19
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5