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

• ChemBase ID: 342254
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H20N4O2S/c1-9-6-10(2)19-15(21)13(9)14(20)16-4-5-22-7-12-11(3)17-8-18-12/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,18)(H,19,21)
• InChIKey: NBMDQSFBKPBDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034595
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1224461
• LogD (pH = 7.4): -0.39314952
• Log P: -0.34366947
• Molar Refractivity: 90.3051 cm^3
• Polarizability: 33.45175 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.13
• LOG S: -2.96
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 6