N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 425470
• Molecular Formular: C18H15F3N4O2
• Molecular Mass: 376.3325096
• Monoisotopic Mass: 376.1147104
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2cc(=O)[nH]c3c2cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2/c1-10-8-14(18(19,20)21)25-15(23-10)6-7-22-17(27)12-9-16(26)24-13-5-3-2-4-11(12)13/h2-5,8-9H,6-7H2,1H3,(H,22,27)(H,24,26)
• InChIKey: NQYBHMJLRWNZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6684275
• LogD (pH = 7.4): 2.6684449
• Log P: 2.6684458
• Molar Refractivity: 93.6775 cm^3
• Polarizability: 33.61578 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.27
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5