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

• ChemBase编号: 496496
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(nc(nc1N(Cc1oncc1)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(CCc2ccccc2)nc2c1cnn2C)Cc1ccno1
• InChI: InChI=1S/C19H20N6O/c1-24(13-15-10-11-21-26-15)18-16-12-20-25(2)19(16)23-17(22-18)9-8-14-6-4-3-5-7-14/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: YRRDLJNVYDEIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(5-isoxazolylmethyl)-N,1-dimethyl-6-(2-phenylethyl)-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): 3.3648295
• LogD (pH = 7.4): 3.4650185
• Log P: 3.4664588
• 摩尔折射率: 112.5275 cm^3
• 极化性: 37.469513 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 1.78
• LOG S: -3.26
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6