N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 769963
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC(c1sccc1)N(C)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC(c1cccs1)N(C)C
• InChI: InChI=1S/C15H19N3O3S/c1-18(2)11(14-5-4-6-22-14)8-17-15(20)10-7-12(19)13(21-3)9-16-10/h4-7,9,11H,8H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: JHGASNGLBUAFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)-2-(2-thienyl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.292566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90466666
• LogD (pH = 7.4): 0.637962
• Log P: 0.79914296
• Molar Refractivity: 87.551 cm^3
• Polarizability: 32.700665 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -2.7
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6