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

• ChemBase编号: 635434
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)C(C)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H24N6O2/c1-10(2)16-21-17(14-7-19-24(4)18(14)22-16)20-15-9-25-8-12(15)6-13-5-11(3)23-26-13/h5,7,10,12,15H,6,8-9H2,1-4H3,(H,20,21,22)/t12-,15+/m1/s1
• InChIKey: GLNIMWCDSDOVFF-DOMZBBRYSA-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-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.820461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.008786
• LogD (pH = 7.4): 2.0089707
• Log P: 2.0089731
• 摩尔折射率: 111.0266 cm^3
• 极化性: 37.000008 Å^3
• 极化表面积: 90.89 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: 1
• Log P: 1.08
• LOG S: -2.72
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 5