2-[({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]adamantan-2-ol

• ChemBase编号: 514649
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(c(nc(n1)CC)NCC1(C3CC4CC1CC(C3)C4)O)cnn2C
• Canonical SMILES: CCc1nc(NCC2(O)C3CC4CC2CC(C3)C4)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H27N5O/c1-3-16-22-17(15-9-21-24(2)18(15)23-16)20-10-19(25)13-5-11-4-12(7-13)8-14(19)6-11/h9,11-14,25H,3-8,10H2,1-2H3,(H,20,22,23)
• InChIKey: ONKPLAJVVNUYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]adamantan-2-ol
• IUPAC传统名: 2-[({6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]adamantan-2-ol
• 别名: 2-{[(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-2-adamantanol

理论计算性质

JChem

• Acid pKa: 13.97608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2758045
• LogD (pH = 7.4): 2.4228697
• Log P: 2.4251125
• 摩尔折射率: 109.2967 cm^3
• 极化性: 37.386784 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4