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

• ChemBase编号: 339128
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CC(c1nc(N2CC[C@@]3([C@H](C2)CCCC3)O)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H27N5O/c1-12(2)15-20-16-14(10-19-22(16)3)17(21-15)23-9-8-18(24)7-5-4-6-13(18)11-23/h10,12-13,24H,4-9,11H2,1-3H3/t13-,18-/m0/s1
• InChIKey: BTUBMGDLYUGDOB-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(6-isopropyl-1-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7817922
• LogD (pH = 7.4): 2.7818847
• Log P: 2.781886
• 摩尔折射率: 106.5756 cm^3
• 极化性: 36.27236 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.77
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2