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

• ChemBase ID: 602473
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1nccc(c1)OC)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1nccc(c1)OC
• InChI: InChI=1S/C18H20N4O5/c1-3-27-7-6-21-16-15(8-12(10-20-16)17(23)24)22(18(21)25)11-13-9-14(26-2)4-5-19-13/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,23,24)
• InChIKey: CDJCZJQJSWZZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyethyl)-1-[(4-methoxypyridin-2-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-(2-ethoxyethyl)-1-[(4-methoxypyridin-2-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 3-(2-ethoxyethyl)-1-[(4-methoxypyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.711852
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.71305275
• LogD (pH = 7.4): -2.0994408
• Log P: -0.5426176
• Molar Refractivity: 95.8282 cm^3
• Polarizability: 36.407158 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.81
• LOG S: -3.46
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 8