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

• ChemBase ID: 794988
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCN1CCOCC1)C1CCCCC1
• Canonical SMILES: OC(=O)c1cnc2c(c1)n(CCN1CCOCC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C19H26N4O4/c24-18(25)14-12-16-17(20-13-14)23(15-4-2-1-3-5-15)19(26)22(16)7-6-21-8-10-27-11-9-21/h12-13,15H,1-11H2,(H,24,25)
• InChIKey: ITQOZBWBWJINJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.553274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20431022
• LogD (pH = 7.4): -1.4113494
• Log P: -0.06090678
• Molar Refractivity: 99.7472 cm^3
• Polarizability: 38.11517 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -2.32
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 5