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

• ChemBase ID: 573460
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(=O)n(c2c(n1Cc1c(onc1C)C)cc(C(=O)O)cn2)C1CCCCC1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(Cc1c(C)noc1C)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C19H22N4O4/c1-11-15(12(2)27-21-11)10-22-16-8-13(18(24)25)9-20-17(16)23(19(22)26)14-6-4-3-5-7-14/h8-9,14H,3-7,10H2,1-2H3,(H,24,25)
• InChIKey: QUISVPYKOLCJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7206948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7076123
• LogD (pH = 7.4): -0.8091034
• Log P: 2.4889967
• Molar Refractivity: 98.4494 cm^3
• Polarizability: 36.551495 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.22
• Polar Surface Area: 103.15 Å^2
• Rotatable Bonds: 4