N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 535094
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c12c(nc(nc1N(Cc1oncc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2ccno2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H18N6O/c1-4-5-12-17-13(11-8-15-20(3)14(11)18-12)19(2)9-10-6-7-16-21-10/h6-8H,4-5,9H2,1-3H3
• InChIKey: GSGUOGWTCPIUOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(5-isoxazolylmethyl)-N,1-dimethyl-6-propyl-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): 2.2147343
• LogD (pH = 7.4): 2.307982
• Log P: 2.3093114
• 摩尔折射率: 92.4325 cm^3
• 极化性: 29.811825 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.85
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5