3-{[(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 479137
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n12c(nc(cc1N1CCC(CC1)OCc1cnccc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C19H23N5O/c1-14-11-19(24-18(21-14)10-15(2)22-24)23-8-5-17(6-9-23)25-13-16-4-3-7-20-12-16/h3-4,7,10-12,17H,5-6,8-9,13H2,1-2H3
• InChIKey: SQNIJHVKNZCUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2,5-dimethyl-7-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.520505
• LogD (pH = 7.4): 1.5802045
• Log P: 1.5810347
• 摩尔折射率: 107.5697 cm^3
• 极化性: 36.749836 Å^3
• 极化表面积: 55.55 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: 0
• Log P: 2.02
• LOG S: -2.09
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 4