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

• ChemBase编号: 355244
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CC(c1cc(N2CCCC(C2)OCc2cccnc2)n2c(n1)ccn2)C
• InChI: InChI=1S/C20H25N5O/c1-15(2)18-11-20(25-19(23-18)7-9-22-25)24-10-4-6-17(13-24)26-14-16-5-3-8-21-12-16/h3,5,7-9,11-12,15,17H,4,6,10,13-14H2,1-2H3
• InChIKey: OIUGPQYLJGSSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-{[(1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 5-isopropyl-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): 3.0903962
• LogD (pH = 7.4): 3.1497636
• Log P: 3.1505895
• 摩尔折射率: 111.9588 cm^3
• 极化性: 38.669422 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: 2.39
• LOG S: -2.5
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 5