6-ethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 421529
• Molecular Formular: C14H17N3O2S2
• Molecular Mass: 323.43368
• Monoisotopic Mass: 323.0762188
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C14H17N3O2S2/c1-3-10-4-9(5-12(18)16-10)14(19)15-6-11-7-21-13(17-11)8-20-2/h4-5,7H,3,6,8H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: NSUNCHVIUQKEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7945698
• LogD (pH = 7.4): 0.79450935
• Log P: 0.79462147
• Molar Refractivity: 87.3262 cm^3
• Polarizability: 32.66782 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.93798

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -2.24
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 6