4,6-dihydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-3-carboxamide

• ChemBase ID: 725629
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(cc(nc1)O)O
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H14N4O3/c18-9-5-12(19)15-6-8(9)13(20)16-11-7-14-10-3-1-2-4-17(10)11/h5-7H,1-4H2,(H,16,20)(H2,15,18,19)
• InChIKey: FKICEQWBTQYZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dihydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dihydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}pyridine-3-carboxamide
• Synonyms: 4,6-dihydroxy-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.644208
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1420442
• LogD (pH = 7.4): 0.6652163
• Log P: 0.8239185
• Molar Refractivity: 72.7517 cm^3
• Polarizability: 26.632137 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.7
• LOG S: -1.91
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 2