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

• ChemBase ID: 852249
• Molecular Formular: C13H15ClN4O2
• Molecular Mass: 294.7368
• Monoisotopic Mass: 294.08835342
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H15ClN4O2/c1-7-10(13(20)18-8(2)11(7)14)12(19)16-4-3-9-5-15-6-17-9/h5-6H,3-4H2,1-2H3,(H,15,17)(H,16,19)(H,18,20)
• InChIKey: OCPHNQFGSJYBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673143
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8897678
• LogD (pH = 7.4): -0.15471603
• Log P: -0.100643426
• Molar Refractivity: 77.4004 cm^3
• Polarizability: 28.672686 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.71
• LOG S: -2.05
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4