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

• ChemBase编号: 495310
• 分子式: C13H14F3N3O3
• 平均质量: 317.2637696
• 单一同位素质量: 317.09872598
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O3/c14-13(15,16)9-6-19(3-4-22-9)12(21)8-5-17-10(7-1-2-7)18-11(8)20/h5,7,9H,1-4,6H2,(H,17,18,20)
• InChIKey: WFSJGLOZIVBMEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.19713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29395548
• LogD (pH = 7.4): 0.23827247
• Log P: 0.29472774
• 摩尔折射率: 68.6336 cm^3
• 极化性: 25.70446 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: -0.73
• LOG S: -2.2
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3