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

• ChemBase编号: 767804
• 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(cc1N1CC(OCc2ncccc2)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)OCc2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H27N5O/c1-4-17-12-20(26-21(23-17)15(2)16(3)24-26)25-11-7-9-19(13-25)27-14-18-8-5-6-10-22-18/h5-6,8,10,12,19H,4,7,9,11,13-14H2,1-3H3
• InChIKey: PQCITDGBJQLZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 5-ethyl-2,3-dimethyl-7-[3-(pyridin-2-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): 3.3254125
• LogD (pH = 7.4): 3.3337593
• Log P: 3.3338666
• 摩尔折射率: 116.4948 cm^3
• 极化性: 40.351685 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: 2.97
• LOG S: -3.1
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 5