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

• ChemBase编号: 865542
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)OCc1cnccc1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)OCc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H27N5O/c1-4-18-12-20(26-21(23-18)15(2)16(3)24-26)25-10-7-19(8-11-25)27-14-17-6-5-9-22-13-17/h5-6,9,12-13,19H,4,7-8,10-11,14H2,1-3H3
• InChIKey: GXFYUQXRJGFUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 5-ethyl-2,3-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): 2.7345266
• LogD (pH = 7.4): 2.7941625
• Log P: 2.7949917
• 摩尔折射率: 117.2378 cm^3
• 极化性: 40.35061 Å^3
• 极化表面积: 55.55 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.13
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 5