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

• ChemBase ID: 677207
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC(N1CCOCC1)C)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)CC(N1CCOCC1)C
• InChI: InChI=1S/C18H26N4O5/c1-3-26-9-6-21-16-15(10-14(11-19-16)17(23)24)22(18(21)25)12-13(2)20-4-7-27-8-5-20/h10-11,13H,3-9,12H2,1-2H3,(H,23,24)
• InChIKey: ZCOJZJJEJOBLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 1
• Log P: -0.6
• LOG S: -2.76

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.5522988
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3891709
• LogD (pH = 7.4): -2.4719012
• Log P: -1.2974732
• Molar Refractivity: 98.9439 cm^3
• Polarizability: 37.7309 Å^3
• Polar Surface Area: 95.44 Å^2