5-acetyl-6-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 709788
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22N4O3/c1-10-17(14-4-5-20-7-13(14)8-21-10)9-22-18(25)16-6-15(12(3)24)11(2)23-19(16)26/h6,8,20H,4-5,7,9H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: XJDACPIPGHRLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-acetyl-6-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-acetyl-6-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.211082
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8041112
• LogD (pH = 7.4): -2.271471
• Log P: -0.9923386
• Molar Refractivity: 99.8127 cm^3
• Polarizability: 37.142296 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.58
• LOG S: -0.45
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 4