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

• ChemBase ID: 584309
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H21N3O2S/c1-9(2)16-19-12(8-22-16)5-6-17-14(20)13-10(3)7-11(4)18-15(13)21/h7-9H,5-6H2,1-4H3,(H,17,20)(H,18,21)
• InChIKey: OSCDPZRRZIVPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5334237
• LogD (pH = 7.4): 1.5345057
• Log P: 1.5346098
• Molar Refractivity: 88.5799 cm^3
• Polarizability: 33.190235 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.59
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5