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

• ChemBase编号: 755641
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CC[C@@]2([C@H](C1)CCCC2)O)c1ccncc1
• InChI: InChI=1S/C20H24N6O/c1-25-18-16(12-22-25)19(24-17(23-18)14-5-9-21-10-6-14)26-11-8-20(27)7-3-2-4-15(20)13-26/h5-6,9-10,12,15,27H,2-4,7-8,11,13H2,1H3/t15-,20-/m0/s1
• InChIKey: FOLYAPXLMASWII-YWZLYKJASA-N

名称和登记号

名称

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

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): 2.2037427
• LogD (pH = 7.4): 2.2058008
• Log P: 2.205827
• 摩尔折射率: 126.004 cm^3
• 极化性: 40.2039 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: 1.31
• LOG S: -2.98
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2