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

• ChemBase编号: 463221
• 分子式: C12H16F3N3O
• 平均质量: 275.2701496
• 单一同位素质量: 275.12454681
• SMILES: c1(nc(c(cn1)C)CC)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O/c1-3-9-8(2)6-16-11(17-9)18-4-5-19-10(7-18)12(13,14)15/h6,10H,3-5,7H2,1-2H3
• InChIKey: KCGDIWJQCXAWIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9704387
• LogD (pH = 7.4): 2.9781563
• Log P: 2.9782555
• 摩尔折射率: 65.5513 cm^3
• 极化性: 23.627325 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: 3.09
• LOG S: -3.85
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3