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

• ChemBase ID: 778764
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCC(=O)N)C(CC)CC
• Canonical SMILES: CCC(n1c2ncc(cc2n(c1=O)CCC(=O)N)C(=O)O)CC
• InChI: InChI=1S/C15H20N4O4/c1-3-10(4-2)19-13-11(7-9(8-17-13)14(21)22)18(15(19)23)6-5-12(16)20/h7-8,10H,3-6H2,1-2H3,(H2,16,20)(H,21,22)
• InChIKey: MFGSAPVVFIGDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.718498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.78496444
• LogD (pH = 7.4): -2.3017893
• Log P: 0.99625736
• Molar Refractivity: 82.461 cm^3
• Polarizability: 31.2441 Å^3
• Polar Surface Area: 116.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -2.94
• Polar Surface Area: 120.21 Å^2
• Rotatable Bonds: 7