N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 664911
• 分子式: C19H15FN8
• 平均质量: 374.3744032
• 单一同位素质量: 374.14037074
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2c([nH]1)ccc(c2)F)c1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H15FN8/c1-28-19-13(9-23-28)18(26-17(27-19)11-4-6-21-7-5-11)22-10-16-24-14-3-2-12(20)8-15(14)25-16/h2-9H,10H2,1H3,(H,24,25)(H,22,26,27)
• InChIKey: SMUUIOGAYOLRJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.552999
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3737705
• LogD (pH = 7.4): 2.5029268
• Log P: 2.5048892
• 摩尔折射率: 124.734 cm^3
• 极化性: 39.866795 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -4.57
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4