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

• ChemBase编号: 357576
• 分子式: C12H14F3N3O3
• 平均质量: 305.2530696
• 单一同位素质量: 305.09872598
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C12H14F3N3O3/c1-7-16-5-8(11(20)17-7)4-10(19)18-2-3-21-9(6-18)12(13,14)15/h5,9H,2-4,6H2,1H3,(H,16,17,20)
• InChIKey: FUBSWKKCDFWVEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.485147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55283695
• LogD (pH = 7.4): -0.5826884
• Log P: -0.5524342
• 摩尔折射率: 65.7836 cm^3
• 极化性: 24.59599 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: 0.37
• LOG S: -1.74
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3