N,N,2-triethyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 665371
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n(c1CC)Cc1cccs1)C)CC
• InChI: InChI=1S/C18H24N2O2S/c1-5-15-17(18(22)19(6-2)7-3)16(21)11-13(4)20(15)12-14-9-8-10-23-14/h8-11H,5-7,12H2,1-4H3
• InChIKey: WTEMGLNEJSFPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-triethyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N,N,2-triethyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N,N,2-triethyl-6-methyl-4-oxo-1-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1620896
• LogD (pH = 7.4): 3.1620903
• Log P: 3.1620903
• Molar Refractivity: 97.7629 cm^3
• Polarizability: 35.967255 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.17
• LOG S: -3.29
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3