1-[2-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one

• ChemBase编号: 513480
• 分子式: C15H13F4N3O
• 平均质量: 327.2768328
• 单一同位素质量: 327.09947493
• SMILES: c1(C(F)(F)F)c(c(CNc2nc(c(cn2)C(=O)C)C)ccc1)F
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C15H13F4N3O/c1-8-11(9(2)23)7-21-14(22-8)20-6-10-4-3-5-12(13(10)16)15(17,18)19/h3-5,7H,6H2,1-2H3,(H,20,21,22)
• InChIKey: AFUGREJBEPBFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)-4-methylpyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[2-fluoro-3-(trifluoromethyl)phenyl]methyl}amino)-4-methylpyrimidin-5-yl]ethanone
• 别名: 1-(2-{[2-fluoro-3-(trifluoromethyl)benzyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.013914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6334665
• LogD (pH = 7.4): 2.635317
• Log P: 2.635341
• 摩尔折射率: 78.6591 cm^3
• 极化性: 27.555408 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.34
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5