(4aS,8aS)-2-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-decahydroisoquinolin-4a-ol

• ChemBase编号: 491040
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12c(c(nc(n1)c1ncccc1)N1C[C@H]3[C@](CC1)(O)CCCC3)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C21H26N6O/c1-14-17-19(26(2)25-14)23-18(16-8-4-6-11-22-16)24-20(17)27-12-10-21(28)9-5-3-7-15(21)13-27/h4,6,8,11,15,28H,3,5,7,9-10,12-13H2,1-2H3/t15-,21-/m0/s1
• InChIKey: SSUPUYQSGMEUAG-BTYIYWSLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7927942
• LogD (pH = 7.4): 2.793657
• Log P: 2.793668
• 摩尔折射率: 130.2235 cm^3
• 极化性: 41.975197 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: 1.95
• LOG S: -4.74
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2