N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 449818
• Molecular Formular: C17H17F3N4O
• Molecular Mass: 350.3382896
• Monoisotopic Mass: 350.13544584
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(nc1)C(F)(F)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H17F3N4O/c1-10-14(13-4-5-21-6-12(13)8-22-10)9-24-16(25)11-2-3-15(23-7-11)17(18,19)20/h2-3,7-8,21H,4-6,9H2,1H3,(H,24,25)
• InChIKey: QZYAALVVQLINNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-(trifluoromethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6988472
• LogD (pH = 7.4): -0.16660348
• Log P: 1.3299967
• Molar Refractivity: 87.0827 cm^3
• Polarizability: 31.919268 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -1.83
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4