2-(propan-2-yl)-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 865557
• 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(nc1)C(C)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O3/c1-7(2)10-17-5-8(11(20)18-10)12(21)19-3-4-22-9(6-19)13(14,15)16/h5,7,9H,3-4,6H2,1-2H3,(H,17,18,20)
• InChIKey: FZYDXAMUTDVLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-isopropyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-isopropyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.202238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7576903
• LogD (pH = 7.4): 0.70260686
• Log P: 0.7584536
• 摩尔折射率: 70.4358 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: -0.22
• LOG S: -2.65
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3