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

• ChemBase ID: 494340
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(=O)n(c2c(n1CC1OCCCC1)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)CC1CCCCO1)CC
• InChI: InChI=1S/C18H25N3O4/c1-3-13(4-2)21-16-15(9-12(10-19-16)17(22)23)20(18(21)24)11-14-7-5-6-8-25-14/h9-10,13-14H,3-8,11H2,1-2H3,(H,22,23)
• InChIKey: FBLAAEIWRHOBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.718438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1700858
• LogD (pH = 7.4): -0.34670812
• Log P: 2.9513617
• Molar Refractivity: 92.7105 cm^3
• Polarizability: 35.4695 Å^3
• Polar Surface Area: 82.97 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: 3.31
• LOG S: -4.56
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 6