4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 342470
• 分子式: C12H11F3N4O2
• 平均质量: 300.2365496
• 单一同位素质量: 300.08341027
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O2/c13-12(14,15)9-7-18(4-5-21-9)10(20)8-6-19-3-1-2-16-11(19)17-8/h1-3,6,9H,4-5,7H2
• InChIKey: BZBBRZDFELXWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{imidazo[1,2-a]pyrimidine-2-carbonyl}-2-(trifluoromethyl)morpholine
• 别名: 2-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}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): 0.2874886
• LogD (pH = 7.4): 0.28750035
• Log P: 0.2875005
• 摩尔折射率: 67.4842 cm^3
• 极化性: 24.02331 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.36
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2