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

• ChemBase ID: 367346
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(nc(cs1)CNC(=O)c1cc(=O)[nH]c(c1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H20N4O2S/c1-2-12-7-11(8-14(21)18-12)15(22)17-9-13-10-23-16(19-13)20-5-3-4-6-20/h7-8,10H,2-6,9H2,1H3,(H,17,22)(H,18,21)
• InChIKey: ILPGECVNGLPCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.938007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2556932
• LogD (pH = 7.4): 1.2559572
• Log P: 1.2560735
• Molar Refractivity: 91.8482 cm^3
• Polarizability: 33.697742 Å^3
• Polar Surface Area: 74.33 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: -0.2
• LOG S: -2.76
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5