3-{[(1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 696716
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(nc(nc1N1CCC(CC1)OCc1cnccc1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCC(CC2)OCc2cccnc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H24N6O/c1-3-17-22-18-16(12-21-24(18)2)19(23-17)25-9-6-15(7-10-25)26-13-14-5-4-8-20-11-14/h4-5,8,11-12,15H,3,6-7,9-10,13H2,1-2H3
• InChIKey: QIVFIFGZJZNYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 6-ethyl-1-methyl-4-[4-(3-pyridinylmethoxy)-1-piperidinyl]-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): 2.061437
• LogD (pH = 7.4): 2.2283156
• Log P: 2.2307003
• 摩尔折射率: 112.8306 cm^3
• 极化性: 38.39827 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -0.93
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5