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

• ChemBase编号: 339936
• 分子式: C20H16N8O
• 平均质量: 384.39404
• 单一同位素质量: 384.14470717
• SMILES: c12nc(nc(c1cnn2C)NCc1oc(nn1)c1ccccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1nnc(o1)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C20H16N8O/c1-28-19-15(11-23-28)18(24-17(25-19)13-7-9-21-10-8-13)22-12-16-26-27-20(29-16)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,24,25)
• InChIKey: FZWMIOLPVAZHNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9991413
• LogD (pH = 7.4): 2.0012114
• Log P: 2.0012379
• 摩尔折射率: 141.6343 cm^3
• 极化性: 41.290344 Å^3
• 极化表面积: 107.44 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: 7
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.29
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5