N-{2-[(2-ethylpyrimidin-5-yl)formamido]ethyl}-2,2,2-trifluoroacetamide

• ChemBase编号: 644300
• 分子式: C11H13F3N4O2
• 平均质量: 290.2417296
• 单一同位素质量: 290.09906034
• SMILES: C(C(=O)NCCNC(=O)c1cnc(nc1)CC)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C11H13F3N4O2/c1-2-8-17-5-7(6-18-8)9(19)15-3-4-16-10(20)11(12,13)14/h5-6H,2-4H2,1H3,(H,15,19)(H,16,20)
• InChIKey: CXEJJYRWPBZWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-ethylpyrimidin-5-yl)formamido]ethyl}-2,2,2-trifluoroacetamide
• IUPAC传统名: N-{2-[(2-ethylpyrimidin-5-yl)formamido]ethyl}-2,2,2-trifluoroacetamide
• 别名: 2-ethyl-N-{2-[(trifluoroacetyl)amino]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.571463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.123850875
• LogD (pH = 7.4): -0.6421838
• Log P: 0.36001873
• 摩尔折射率: 64.3525 cm^3
• 极化性: 23.180725 Å^3
• 极化表面积: 83.98 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: 2
• Log P: -0.09
• LOG S: -2.55
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5