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

• ChemBase编号: 478551
• 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)OCc1ncccc1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)OCc2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H27N5O/c1-4-17-13-20(26-21(23-17)15(2)16(3)24-26)25-11-8-19(9-12-25)27-14-18-7-5-6-10-22-18/h5-7,10,13,19H,4,8-9,11-12,14H2,1-3H3
• InChIKey: KFSWPFZTSVAREB-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-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(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-(2-pyridinylmethoxy)-1-piperidinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 116.7156 cm^3
• 极化性: 40.351738 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8680077
• LogD (pH = 7.4): 2.8763564
• Log P: 2.8764637

Provided by Chembridge

• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.13