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

• ChemBase编号: 511495
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc(on1)CC)c1cnccc1
• Canonical SMILES: CCc1onc(n1)CCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C17H18N8O/c1-3-14-21-13(24-26-14)6-8-19-16-12-10-20-25(2)17(12)23-15(22-16)11-5-4-7-18-9-11/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,19,22,23)
• InChIKey: KIJSSNXTNIRIAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.778051
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2003639
• LogD (pH = 7.4): 2.2084634
• Log P: 2.2085679
• 摩尔折射率: 120.1739 cm^3
• 极化性: 36.39753 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: 0.2
• LOG S: -3.24
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6