1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 688165
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C16H20N4O2/c1-12-4-6-14(19-10-12)17-8-3-9-18-16(22)13-5-7-15(21)20(2)11-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,19)(H,18,22)
• InChIKey: DNZMQCLJFOISCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-6-oxopyridine-3-carboxamide
• Synonyms: 1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.440191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90228385
• LogD (pH = 7.4): 0.16997835
• Log P: 0.31699052
• Molar Refractivity: 88.0061 cm^3
• Polarizability: 31.963245 Å^3
• Polar Surface Area: 74.33 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: 1.14
• LOG S: -2.36
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6