2-ethyl-6-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 611964
• 分子式: C14H18F3N3O3
• 平均质量: 333.3062296
• 单一同位素质量: 333.13002611
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O3/c1-3-11-18-8(2)9(13(22)19-11)6-12(21)20-4-5-23-10(7-20)14(15,16)17/h10H,3-7H2,1-2H3,(H,18,19,22)
• InChIKey: JLUPCEIJJQEOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-6-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-methyl-5-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.437853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34972796
• LogD (pH = 7.4): 0.31660536
• Log P: 0.35017437
• 摩尔折射率: 76.2296 cm^3
• 极化性: 28.182747 Å^3
• 极化表面积: 71.0 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: 1
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4