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

• ChemBase ID: 359058
• Molecular Formular: C18H19FN4O3
• Molecular Mass: 358.3668632
• Monoisotopic Mass: 358.14411871
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCN(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN(CCn1c(=O)n(c2c1cc(cn2)C(=O)O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H19FN4O3/c1-21(2)7-8-22-15-9-13(17(24)25)10-20-16(15)23(18(22)26)11-12-3-5-14(19)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,25)
• InChIKey: MJCXQOVJOONNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6749318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5716188
• LogD (pH = 7.4): -0.6335344
• Log P: -0.5700157
• Molar Refractivity: 94.4875 cm^3
• Polarizability: 35.252033 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 6