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

• ChemBase编号: 753356
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(no1)CC(C)C)C(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNc1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C17H24N6O/c1-10(2)6-12-7-13(24-22-12)8-18-16-14-9-19-23(5)17(14)21-15(20-16)11(3)4/h7,9-11H,6,8H2,1-5H3,(H,18,20,21)
• InChIKey: QZUBWGFFYSAGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3-isobutyl-5-isoxazolyl)methyl]-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.297785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.357678
• LogD (pH = 7.4): 3.3578084
• Log P: 3.35781
• 摩尔折射率: 106.5392 cm^3
• 极化性: 35.24439 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.69
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6