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

• ChemBase ID: 674608
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C16H20N4O3S/c1-10-7-13(15(22)18-11(10)2)14(21)17-8-12-9-24-16(19-12)20-3-5-23-6-4-20/h7,9H,3-6,8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: WEYOBJPMYDBFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.00109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.50444525
• LogD (pH = 7.4): 0.50470275
• Log P: 0.5048036
• Molar Refractivity: 93.2148 cm^3
• Polarizability: 34.428524 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.14
• LOG S: -2.08
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4