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

• ChemBase编号: 600314
• 分子式: C21H18N8
• 平均质量: 382.42122
• 单一同位素质量: 382.16544262
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(n[nH]1)c1ccccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1[nH]nc(c1)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H18N8/c1-29-21-17(13-24-29)20(25-19(26-21)15-7-9-22-10-8-15)23-12-16-11-18(28-27-16)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,27,28)(H,23,25,26)
• InChIKey: WRSCPYROSUYDCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119964
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.089655
• LogD (pH = 7.4): 3.0918553
• Log P: 3.0918834
• 摩尔折射率: 134.6092 cm^3
• 极化性: 43.687607 Å^3
• 极化表面积: 97.2 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: 2
• Log P: 1.47
• LOG S: -3.85
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5