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

• ChemBase编号: 466037
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c12c(nc(nc1N(Cc1oncc1)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)Cc1ccno1
• InChI: InChI=1S/C16H15N7O/c1-22(10-12-5-8-19-24-12)15-13-9-18-23(2)16(13)21-14(20-15)11-3-6-17-7-4-11/h3-9H,10H2,1-2H3
• InChIKey: NPZXEGYBQFZKOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8281956
• LogD (pH = 7.4): 1.8493983
• Log P: 1.8496747
• 摩尔折射率: 111.8344 cm^3
• 极化性: 33.731083 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.89
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4