1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-oxo-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 684190
• Molecular Formular: C20H20N6O3
• Molecular Mass: 392.4112
• Monoisotopic Mass: 392.15968853
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1n(cnc1)CC)CCc1ncccc1
• Canonical SMILES: CCn1cncc1Cn1c(=O)n(c2c1cc(cn2)C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C20H20N6O3/c1-2-24-13-21-11-16(24)12-26-17-9-14(19(27)28)10-23-18(17)25(20(26)29)8-6-15-5-3-4-7-22-15/h3-5,7,9-11,13H,2,6,8,12H2,1H3,(H,27,28)
• InChIKey: MJWHOWOHTRRPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-oxo-3-[2-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1-[(3-ethylimidazol-4-yl)methyl]-2-oxo-3-[2-(pyridin-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.657581
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3006767
• LogD (pH = 7.4): -0.6196328
• Log P: 0.23809913
• Molar Refractivity: 105.3625 cm^3
• Polarizability: 39.47551 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -1.83
• Polar Surface Area: 107.83 Å^2
• Rotatable Bonds: 7