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

• ChemBase编号: 841564
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c12c(nc(nc1N(Cc1nnc(o1)CC)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CCc1nnc(o1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C17H18N8O/c1-4-13-22-23-14(26-13)10-24(2)16-12-9-19-25(3)17(12)21-15(20-16)11-6-5-7-18-8-11/h5-9H,4,10H2,1-3H3
• InChIKey: BZGCJRZGAOBGKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.4344137
• LogD (pH = 7.4): 1.4524255
• Log P: 1.4526597
• 摩尔折射率: 119.8351 cm^3
• 极化性: 36.473263 Å^3
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7

Provided by Chembridge

• 质子供体: 0
• Log P: 0.63
• LOG S: -2.29
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7