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

• ChemBase编号: 579404
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(c1ncnc2c1c(C)nn2C)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C15H20N6O/c1-9(2)12-6-11(19-22-12)7-20(4)14-13-10(3)18-21(5)15(13)17-8-16-14/h6,8-9H,7H2,1-5H3
• InChIKey: CFAGNIOKOCELJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1944873
• LogD (pH = 7.4): 1.9287729
• Log P: 1.955354
• 摩尔折射率: 96.9173 cm^3
• 极化性: 31.57048 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.95
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4