2-{[(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 677786
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C18H22N6O/c1-13-16-17(23(2)22-13)20-12-21-18(16)24-9-5-7-15(10-24)25-11-14-6-3-4-8-19-14/h3-4,6,8,12,15H,5,7,9-11H2,1-2H3
• InChIKey: HPRASAGXSQLYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 1,3-dimethyl-4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9336478
• LogD (pH = 7.4): 1.6778314
• Log P: 1.7046686
• 摩尔折射率: 107.4278 cm^3
• 极化性: 36.558258 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.51
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4