4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 829714
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CC)C)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCc1cnc(nc1NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C19H21F3N4O/c1-3-13-9-23-12(2)24-18(13)25-15-8-17(27)26(11-15)10-14-6-4-5-7-16(14)19(20,21)22/h4-7,9,15H,3,8,10-11H2,1-2H3,(H,23,24,25)
• InChIKey: SZGRZQTUBJSUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-1-[2-(trifluoromethyl)benzyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.130081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.825568
• LogD (pH = 7.4): 3.519826
• Log P: 3.5433269
• 摩尔折射率: 98.1833 cm^3
• 极化性: 35.404305 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.48
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6