4,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 715253
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C15H17N5O2S/c1-8-6-9(2)17-14(22)12(8)13(21)16-5-4-11-7-20-15(18-11)23-10(3)19-20/h6-7H,4-5H2,1-3H3,(H,16,21)(H,17,22)
• InChIKey: ZOZXHQJYSAFRSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43840274
• LogD (pH = 7.4): 0.44161484
• Log P: 0.44174626
• Molar Refractivity: 109.7212 cm^3
• Polarizability: 32.55616 Å^3
• Polar Surface Area: 88.39 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: -0.11
• LOG S: -2.83
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4