2-ethyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 322852
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: C(Oc1c(CCNC(=O)c2cnc(nc2)CC)cccc1)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-2-14-21-9-12(10-22-14)15(23)20-8-7-11-5-3-4-6-13(11)24-16(17,18)19/h3-6,9-10H,2,7-8H2,1H3,(H,20,23)
• InChIKey: JMFHHUTVJUJSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.198526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7952912
• LogD (pH = 7.4): 3.7953029
• Log P: 3.7953038
• 摩尔折射率: 78.3866 cm^3
• 极化性: 30.127142 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.92
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7