N-[2-(1H-imidazol-4-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 455571
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H18N4O2/c1-9-6-12(14(20)18(3)10(9)2)13(19)16-5-4-11-7-15-8-17-11/h6-8H,4-5H2,1-3H3,(H,15,17)(H,16,19)
• InChIKey: OXRBYVKPITUTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1746625
• LogD (pH = 7.4): -0.43759027
• Log P: -0.3855638
• Molar Refractivity: 77.5809 cm^3
• Polarizability: 28.622929 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.55
• LOG S: -2.04
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 4