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

• ChemBase ID: 650727
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)C)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)C)CC
• InChI: InChI=1S/C13H17N3O3/c1-4-9(5-2)16-11-10(15(3)13(16)19)6-8(7-14-11)12(17)18/h6-7,9H,4-5H2,1-3H3,(H,17,18)
• InChIKey: RCHQUZSYYIJVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7186139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.307088
• LogD (pH = 7.4): -1.2097974
• Log P: 2.088204
• Molar Refractivity: 69.8548 cm^3
• Polarizability: 26.300602 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.17
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 4