2-(ethylamino)-N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 612645
• Molecular Formular: C15H14F4N4O
• Molecular Mass: 342.2914728
• Monoisotopic Mass: 342.11037397
• SMILES: c1(C(F)(F)F)c(ccc(c1)CNC(=O)c1cnc(nc1)NCC)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C15H14F4N4O/c1-2-20-14-22-7-10(8-23-14)13(24)21-6-9-3-4-12(16)11(5-9)15(17,18)19/h3-5,7-8H,2,6H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: WSQWSNPPJCYXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[4-fluoro-3-(trifluoromethyl)benzyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.377358
• LogD (pH = 7.4): 2.3774462
• Log P: 2.3774474
• Molar Refractivity: 82.3885 cm^3
• Polarizability: 28.622498 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.51
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6