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

• ChemBase编号: 473414
• 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(OCc2cnccc2)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)OCc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H27N5O/c1-4-18-11-20(26-21(23-18)15(2)16(3)24-26)25-10-6-8-19(13-25)27-14-17-7-5-9-22-12-17/h5,7,9,11-12,19H,4,6,8,10,13-14H2,1-3H3
• InChIKey: HIJVVBDUMYIYAH-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-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(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-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): 3.1919317
• LogD (pH = 7.4): 3.2515655
• Log P: 3.2523947
• 摩尔折射率: 117.017 cm^3
• 极化性: 40.35056 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