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

• ChemBase编号: 659142
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c12c(nc(nc1N(CCc1nc(on1)C1CC1)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C19H20N8O/c1-26(10-7-15-22-19(28-25-15)13-3-4-13)17-14-11-21-27(2)18(14)24-16(23-17)12-5-8-20-9-6-12/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3
• InChIKey: VQKQOTWPBSEAMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9184976
• LogD (pH = 7.4): 2.9205604
• Log P: 2.9205866
• 摩尔折射率: 127.181 cm^3
• 极化性: 39.34731 Å^3
• 极化表面积: 98.65 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: 0
• Log P: 0.19
• LOG S: -4.3
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 6