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

• ChemBase编号: 478390
• 分子式: C21H18N8
• 平均质量: 382.42122
• 单一同位素质量: 382.16544262
• SMILES: c12nc(nc(c1cnn2C)NCc1c(n2nccc2)cccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccccc1n1cccn1)c1ccncc1
• InChI: InChI=1S/C21H18N8/c1-28-21-17(14-25-28)20(26-19(27-21)15-7-10-22-11-8-15)23-13-16-5-2-3-6-18(16)29-12-4-9-24-29/h2-12,14H,13H2,1H3,(H,23,26,27)
• InChIKey: ATIBMBHBERPRJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.415838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8571947
• LogD (pH = 7.4): 2.8593242
• Log P: 2.8593514
• 摩尔折射率: 134.6418 cm^3
• 极化性: 42.994102 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: 1.36
• LOG S: -3.15
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5