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

• ChemBase编号: 446975
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c12c(nc(nc1N(Cc1nc(no1)CC(C)C)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CC(Cc1noc(n1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C)C
• InChI: InChI=1S/C19H22N8O/c1-12(2)8-15-22-16(28-25-15)11-26(3)18-14-10-21-27(4)19(14)24-17(23-18)13-6-5-7-20-9-13/h5-7,9-10,12H,8,11H2,1-4H3
• InChIKey: KLPMSTDAWJKZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N,1-dimethyl-6-pyridin-3-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): 3.3735065
• LogD (pH = 7.4): 3.3915148
• Log P: 3.3917491
• 摩尔折射率: 128.8589 cm^3
• 极化性: 40.148666 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: 1.51
• LOG S: -4.16
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 6