6-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 666245
• Molecular Formular: C17H12F3N5O2
• Molecular Mass: 375.3046896
• Monoisotopic Mass: 375.09430931
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H12F3N5O2/c1-9-6-13(17(18,19)20)24-14(22-9)3-5-25-4-2-12-11(16(25)27)7-10(8-21)15(26)23-12/h2,4,6-7H,3,5H2,1H3,(H,23,26)
• InChIKey: PFJSWTFUIMRFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3012073
• LogD (pH = 7.4): 1.2872915
• Log P: 1.3014064
• Molar Refractivity: 90.3435 cm^3
• Polarizability: 31.941689 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.17
• LOG S: -3.37
• Polar Surface Area: 104.43 Å^2
• Rotatable Bonds: 3