5-(2,3-dimethylquinoxaline-6-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 470557
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H17N5O3/c1-9-10(2)22-14-5-11(3-4-12(14)21-9)17(24)23-7-15-13(19-8-20-15)6-16(23)18(25)26/h3-5,8,16H,6-7H2,1-2H3,(H,19,20)(H,25,26)
• InChIKey: VWBDHCRUHWMMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.142494
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4162439
• LogD (pH = 7.4): -2.6377764
• Log P: -1.3414508
• Molar Refractivity: 91.6778 cm^3
• Polarizability: 35.99299 Å^3
• Polar Surface Area: 112.07 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: -0.55
• LOG S: -2.6
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 2