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

• ChemBase ID: 785350
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O2S/c1-8-6-9(2)17-13(20)11(8)12(19)16-5-3-4-10-7-21-14(15)18-10/h6-7H,3-5H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)
• InChIKey: FLNMBDBITOAHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034899
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.24972835
• LogD (pH = 7.4): 0.31107298
• Log P: 0.3120082
• Molar Refractivity: 83.8665 cm^3
• Polarizability: 30.750708 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.2
• LOG S: -2.92
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5