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

• ChemBase ID: 692974
• Molecular Formular: C16H17F3N4O2
• Molecular Mass: 354.3269896
• Monoisotopic Mass: 354.13036046
• SMILES: C(Oc1c(CCNC(=O)c2cnc(nc2)NCC)cccc1)(F)(F)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c1-2-20-15-22-9-12(10-23-15)14(24)21-8-7-11-5-3-4-6-13(11)25-16(17,18)19/h3-6,9-10H,2,7-8H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: JCDDWLMEUYRCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0765798
• LogD (pH = 7.4): 3.0766685
• Log P: 3.07667
• Molar Refractivity: 84.0237 cm^3
• Polarizability: 31.369396 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.8
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8