(1R,3S,5S)-8-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 601047
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2c(nc(n1)c1cnccc1)n(nc2)C)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-23-17-15(10-20-23)18(22-16(21-17)11-3-2-6-19-9-11)24-12-4-5-13(24)8-14(25)7-12/h2-3,6,9-10,12-14,25H,4-5,7-8H2,1H3/t12-,13+,14+
• InChIKey: ISIVKWZMLBCXTK-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6146526
• LogD (pH = 7.4): 1.6227398
• Log P: 1.6228441
• 摩尔折射率: 116.508 cm^3
• 极化性: 36.5229 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.98
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2