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

• ChemBase编号: 526903
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(nc(nc1N(Cc1cc(no1)c1cnccc1)C)C(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-12(2)17-22-18(15-10-21-26(4)19(15)23-17)25(3)11-14-8-16(24-27-14)13-6-5-7-20-9-13/h5-10,12H,11H2,1-4H3
• InChIKey: GAUKODUEILBQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,1-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-N,1-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-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): 3.1489832
• LogD (pH = 7.4): 3.234857
• Log P: 3.236034
• 摩尔折射率: 115.0133 cm^3
• 极化性: 39.84974 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: 0.78
• LOG S: -2.52
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5