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

• ChemBase编号: 334176
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1ccncc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C20H21N7O2/c1-12-7-15(29-26-12)8-14-10-28-11-17(14)23-19-16-9-22-27(2)20(16)25-18(24-19)13-3-5-21-6-4-13/h3-7,9,14,17H,8,10-11H2,1-2H3,(H,23,24,25)/t14-,17+/m1/s1
• InChIKey: WJFDBCOBHWOJMH-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.637003
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4307595
• LogD (pH = 7.4): 1.432887
• Log P: 1.4329141
• 摩尔折射率: 130.455 cm^3
• 极化性: 40.91601 Å^3
• 极化表面积: 103.78 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: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.21
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5