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

• ChemBase ID: 475985
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: N1(C(=O)c2cc(ncc2)CC)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: CCc1nccc(c1)C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C15H16N4O3/c1-2-10-5-9(3-4-16-10)14(20)19-7-12-11(17-8-18-12)6-13(19)15(21)22/h3-5,8,13H,2,6-7H2,1H3,(H,17,18)(H,21,22)
• InChIKey: NHPIZQOMXGCXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1342516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3952844
• LogD (pH = 7.4): -2.6081347
• Log P: -1.3398755
• Molar Refractivity: 78.1639 cm^3
• Polarizability: 29.499012 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.87
• LOG S: -1.96
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 3