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

• ChemBase ID: 361183
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ncccc1C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ncccc1C)C
• InChI: InChI=1S/C18H20N4O3/c1-11(2)9-22-16-15(7-13(8-20-16)17(23)24)21(18(22)25)10-14-12(3)5-4-6-19-14/h4-8,11H,9-10H2,1-3H3,(H,23,24)
• InChIKey: HEPLEWVIEHCEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6709375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84938604
• LogD (pH = 7.4): -0.6518851
• Log P: 1.5383824
• Molar Refractivity: 92.3583 cm^3
• Polarizability: 34.89182 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -2.67
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 5