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

• ChemBase ID: 586258
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: n1c(csc1CCNC(=O)c1[nH]c(=O)ccc1)C(C)C
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)NCCc1scc(n1)C(C)C
• InChI: InChI=1S/C14H17N3O2S/c1-9(2)11-8-20-13(17-11)6-7-15-14(19)10-4-3-5-12(18)16-10/h3-5,8-9H,6-7H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: CJHPOCNEBVBSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.576373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1293194
• LogD (pH = 7.4): 1.1270025
• Log P: 1.1295593
• Molar Refractivity: 79.7098 cm^3
• Polarizability: 29.52128 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: 0.77
• LOG S: -1.98
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5