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

• ChemBase编号: 753698
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(no1)C(C)C)c1ccncc1
• Canonical SMILES: CC(c1noc(n1)CCNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C18H20N8O/c1-11(2)15-22-14(27-25-15)6-9-20-17-13-10-21-26(3)18(13)24-16(23-17)12-4-7-19-8-5-12/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,20,23,24)
• InChIKey: ABSNQGLBGXKRFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.788088
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7431247
• LogD (pH = 7.4): 2.745203
• Log P: 2.7452295
• 摩尔折射率: 124.7484 cm^3
• 极化性: 38.232544 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.16
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6