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

• ChemBase编号: 851222
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1[C@H](COC1)OCC)c1ccncc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H20N6O2/c1-3-25-14-10-24-9-13(14)20-16-12-8-19-23(2)17(12)22-15(21-16)11-4-6-18-7-5-11/h4-8,13-14H,3,9-10H2,1-2H3,(H,20,21,22)/t13-,14-/m0/s1
• InChIKey: GDIYZKGMXQLLEO-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421672
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1966586
• LogD (pH = 7.4): 1.1987288
• Log P: 1.1987553
• 摩尔折射率: 115.8745 cm^3
• 极化性: 36.17983 Å^3
• 极化表面积: 86.98 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: -0.57
• LOG S: -2.73
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 5