5,6-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 620998
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C16H20N4O2/c1-10-4-5-17-14(8-10)18-6-7-19-15(21)13-9-11(2)12(3)20-16(13)22/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H,19,21)(H,20,22)
• InChIKey: BUCJNDAKJRFRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5,6-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5,6-dimethyl-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003676
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7258873
• LogD (pH = 7.4): 0.33687449
• Log P: 0.6309779
• Molar Refractivity: 88.4202 cm^3
• Polarizability: 31.962454 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.73
• LOG S: -2.01
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5