[(3aS,6aS)-2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 681956
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H22N6O/c1-24-17-15(9-21-24)18(23-16(22-17)13-4-7-20-8-5-13)25-10-14-3-2-6-19(14,11-25)12-26/h4-5,7-9,14,26H,2-3,6,10-12H2,1H3/t14-,19+/m1/s1
• InChIKey: DOZODGQBKLLCLU-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0431097
• LogD (pH = 7.4): 2.0451672
• Log P: 2.0451934
• 摩尔折射率: 121.3581 cm^3
• 极化性: 38.362183 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.09
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3