N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 490013
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C19H20N4O2S/c1-13-17(22-12-21-13)11-26-10-9-20-18(24)15-7-8-16(23-19(15)25)14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,20,24)(H,21,22)(H,23,25)
• InChIKey: HDKICIUNPSOJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110205
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.2699838
• LogD (pH = 7.4): 0.45866102
• Log P: 0.5088011
• Molar Refractivity: 105.8871 cm^3
• Polarizability: 39.415028 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.15
• LOG S: -2.87
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 7