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

• ChemBase ID: 559602
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-12-10-13(2)21-19(24)17(12)18(23)20-9-8-16-22-15(11-25-16)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: HTCGHVCMJPJEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.03491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1927557
• LogD (pH = 7.4): 2.1927035
• Log P: 2.1927931
• Molar Refractivity: 99.5512 cm^3
• Polarizability: 38.66823 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: 2.37
• LOG S: -3.8
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5