4-(5-ethyl-2-methylpyrimidin-4-yl)-2-(4-fluorophenyl)morpholine

• ChemBase编号: 710690
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(N2CC(c3ccc(cc3)F)OCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCOC(C1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FN3O/c1-3-13-10-19-12(2)20-17(13)21-8-9-22-16(11-21)14-4-6-15(18)7-5-14/h4-7,10,16H,3,8-9,11H2,1-2H3
• InChIKey: PXDRXDQAXRFFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-2-(4-fluorophenyl)morpholine
• IUPAC传统名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-2-(4-fluorophenyl)morpholine
• 别名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-2-(4-fluorophenyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3192167
• LogD (pH = 7.4): 3.9264762
• Log P: 3.9444788
• 摩尔折射率: 85.3047 cm^3
• 极化性: 31.627056 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.89
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3