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

• ChemBase编号: 538193
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12c(c(nc(n1)c1ccncc1)NC(c1nc(no1)CC)C)c(nn2C)C
• Canonical SMILES: CCc1noc(n1)C(Nc1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C18H20N8O/c1-5-13-21-18(27-25-13)11(3)20-16-14-10(2)24-26(4)17(14)23-15(22-16)12-6-8-19-9-7-12/h6-9,11H,5H2,1-4H3,(H,20,22,23)
• InChIKey: WUKOARDTLAPZGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728025
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7408571
• LogD (pH = 7.4): 2.742984
• Log P: 2.7430112
• 摩尔折射率: 124.5599 cm^3
• 极化性: 38.22979 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: 0.52
• LOG S: -2.3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5