4-[(6-methoxypyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 495022
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)OC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ncnc(c1)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-26-15-7-14(21-10-22-15)23-12-6-16(25)24(9-12)8-11-4-2-3-5-13(11)17(18,19)20/h2-5,7,10,12H,6,8-9H2,1H3,(H,21,22,23)
• InChIKey: UVYNMLAFWSBYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxypyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(6-methoxypyrimidin-4-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-[(6-methoxypyrimidin-4-yl)amino]-1-[2-(trifluoromethyl)benzyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.605639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3134909
• LogD (pH = 7.4): 2.3985248
• Log P: 2.3997266
• 摩尔折射率: 90.6934 cm^3
• 极化性: 32.65818 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.83
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6