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

• ChemBase ID: 457450
• Molecular Formular: C16H24N4O4
• Molecular Mass: 336.38616
• Monoisotopic Mass: 336.17975527
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCCN(C)C)CCOCC
• Canonical SMILES: CCOCCn1c2ncc(cc2n(c1=O)CCCN(C)C)C(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-4-24-9-8-20-14-13(10-12(11-17-14)15(21)22)19(16(20)23)7-5-6-18(2)3/h10-11H,4-9H2,1-3H3,(H,21,22)
• InChIKey: NIMQMLLSQAJFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7186239
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0763488
• LogD (pH = 7.4): -2.0882106
• Log P: -2.072817
• Molar Refractivity: 90.316 cm^3
• Polarizability: 34.051865 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.5
• LOG S: -2.53
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 9