5,6-dimethyl-2-oxo-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 819088
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C18H18N4O2S/c1-11-9-15(17(24)21-12(11)2)16(23)20-8-5-14-10-25-18(22-14)13-3-6-19-7-4-13/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: FNHUJNKFCIIPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9718197
• LogD (pH = 7.4): 0.9749832
• Log P: 0.9751208
• Molar Refractivity: 107.8825 cm^3
• Polarizability: 37.113094 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.84
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5