4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 641329
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1c(ncnc1N1CCOC(C1)C(F)(F)F)Oc1cccnc1C
• InChI: InChI=1S/C16H17F3N4O2/c1-10-14(23-6-7-24-13(8-23)16(17,18)19)21-9-22-15(10)25-12-4-3-5-20-11(12)2/h3-5,9,13H,6-8H2,1-2H3
• InChIKey: CLLGULZEWLADEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine
• 别名: 4-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8035853
• LogD (pH = 7.4): 3.0657878
• Log P: 3.0704637
• 摩尔折射率: 85.6893 cm^3
• 极化性: 31.203053 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.7
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4