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

• ChemBase ID: 627461
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C15H18N2O2S/c1-9-8-10(2)17-15(19)13(9)14(18)16-7-6-12-5-4-11(3)20-12/h4-5,8H,6-7H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: VSJAEZLGZODGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0381477
• LogD (pH = 7.4): 2.0380597
• Log P: 2.0381489
• Molar Refractivity: 82.3638 cm^3
• Polarizability: 30.374483 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.62
• LOG S: -2.7
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4