4-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 354631
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1OCCN(C1)Cc1c(nc2n1cccn2)c1ccccc1)(F)F
• InChI: InChI=1S/C18H17F3N4O/c19-18(20,21)15-12-24(9-10-26-15)11-14-16(13-5-2-1-3-6-13)23-17-22-7-4-8-25(14)17/h1-8,15H,9-12H2
• InChIKey: BVJFQOQTEJKDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-2-(trifluoromethyl)morpholine
• 别名: 2-phenyl-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9342488
• LogD (pH = 7.4): 2.4837992
• Log P: 2.4981313
• 摩尔折射率: 92.1688 cm^3
• 极化性: 35.047245 Å^3
• 极化表面积: 42.66 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.79
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4