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

• ChemBase编号: 631056
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12nc(nc(c1cnn2C)NCc1noc(c1)CC(C)C)c1ccncc1
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C19H21N7O/c1-12(2)8-15-9-14(25-27-15)10-21-18-16-11-22-26(3)19(16)24-17(23-18)13-4-6-20-7-5-13/h4-7,9,11-12H,8,10H2,1-3H3,(H,21,23,24)
• InChIKey: BKVDCPJRGDEKNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.379404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8631706
• LogD (pH = 7.4): 2.8652437
• Log P: 2.8652701
• 摩尔折射率: 126.0232 cm^3
• 极化性: 39.172554 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.0
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6