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

• ChemBase编号: 699364
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCc1onc(c1)C)cnn2C
• Canonical SMILES: Cc1noc(c1)CNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C19H20N6O/c1-13-10-15(26-24-13)11-20-18-16-12-21-25(2)19(16)23-17(22-18)9-8-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,22,23)
• InChIKey: PSCVAOFSULSAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.312632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8828921
• LogD (pH = 7.4): 3.019344
• Log P: 3.0213952
• 摩尔折射率: 112.8842 cm^3
• 极化性: 37.390396 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: 2.35
• LOG S: -3.75
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6