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

• ChemBase编号: 643447
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(nc(nc1N(Cc1noc(c1)C(C)C)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C19H21N7O/c1-12(2)16-8-14(24-27-16)11-25(3)18-15-10-21-26(4)19(15)23-17(22-18)13-6-5-7-20-9-13/h5-10,12H,11H2,1-4H3
• InChIKey: PMLASFUUSGGEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N,1-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-isopropyl-3-isoxazolyl)methyl]-N,1-dimethyl-6-(3-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): 3.1450555
• LogD (pH = 7.4): 3.1635516
• Log P: 3.1637924
• 摩尔折射率: 125.58 cm^3
• 极化性: 39.174065 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5