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

• ChemBase ID: 361820
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C15H17N5O3/c1-19(2)13-4-3-9(6-16-13)14(21)20-7-11-10(17-8-18-11)5-12(20)15(22)23/h3-4,6,8,12H,5,7H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: DXHQQUKYYBPFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(dimethylamino)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[6-(dimethylamino)pyridine-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{[6-(dimethylamino)pyridin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9896538
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.610771
• LogD (pH = 7.4): -2.734418
• Log P: -1.6929288
• Molar Refractivity: 83.6876 cm^3
• Polarizability: 30.733559 Å^3
• Polar Surface Area: 102.42 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: -0.78
• LOG S: -2.14
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3