4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine

• ChemBase编号: 354339
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCOCC1)CC
• Canonical SMILES: CCc1cc(N2CCOCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H20N4O/c1-4-12-9-13(17-5-7-19-8-6-17)18-14(15-12)10(2)11(3)16-18/h9H,4-8H2,1-3H3
• InChIKey: WKQVXLGRSCCZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine
• IUPAC传统名: 4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}morpholine
• 别名: 5-ethyl-2,3-dimethyl-7-(4-morpholinyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1081908
• LogD (pH = 7.4): 2.1085007
• Log P: 2.1085045
• 摩尔折射率: 85.3811 cm^3
• 极化性: 27.983477 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.7
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 2