5-(dimethyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 728337
• Molecular Formular: C13H14N4O4
• Molecular Mass: 290.27466
• Monoisotopic Mass: 290.10150495
• SMILES: N1(C(=O)c2c(onc2C)C)C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1c2nc[nH]c2CCN1C(=O)c1c(C)noc1C
• InChI: InChI=1S/C13H14N4O4/c1-6-9(7(2)21-16-6)12(18)17-4-3-8-10(15-5-14-8)11(17)13(19)20/h5,11H,3-4H2,1-2H3,(H,14,15)(H,19,20)
• InChIKey: ZPQHZGYUBBKXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-(dimethyl-1,2-oxazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1854682
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.003891
• LogD (pH = 7.4): -3.2537425
• Log P: -1.9223646
• Molar Refractivity: 72.4358 cm^3
• Polarizability: 26.438099 Å^3
• Polar Surface Area: 112.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.14
• LOG S: -0.8
• Polar Surface Area: 112.32 Å^2
• Rotatable Bonds: 2