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

• ChemBase ID: 421907
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC(N1CCCC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)CC(N1CCCC1)C)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)10-22-16-15(8-14(9-19-16)17(23)24)21(18(22)25)11-13(3)20-6-4-5-7-20/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,23,24)
• InChIKey: QBOQTZNHDOEJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5533412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3715488
• LogD (pH = 7.4): -0.42965025
• Log P: -0.37066182
• Molar Refractivity: 95.3625 cm^3
• Polarizability: 36.27592 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: 0.85
• LOG S: -2.45
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 6