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

• ChemBase编号: 649468
• 分子式: C13H16F3N3O3
• 平均质量: 319.2796496
• 单一同位素质量: 319.11437605
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C13H16F3N3O3/c1-7-9(12(21)18-8(2)17-7)5-11(20)19-3-4-22-10(6-19)13(14,15)16/h10H,3-6H2,1-2H3,(H,17,18,21)
• InChIKey: MBBCOYCFIMDVER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.46718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3507789
• LogD (pH = 7.4): -0.38183635
• Log P: -0.35036147
• 摩尔折射率: 71.6027 cm^3
• 极化性: 26.386782 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.35
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3