5-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 489660
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1c(nc2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C21H23N5O3/c27-21(28)19-18-17(22-13-23-18)5-6-26(19)12-15-11-14-3-1-2-4-16(14)24-20(15)25-7-9-29-10-8-25/h1-4,11,13,19H,5-10,12H2,(H,22,23)(H,27,28)
• InChIKey: WMYACSLSPPOUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-{[2-(4-morpholinyl)-3-quinolinyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0091624
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.10746431
• LogD (pH = 7.4): -0.2797703
• Log P: 0.011539069
• Molar Refractivity: 108.6614 cm^3
• Polarizability: 42.24464 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.22
• LOG S: -3.1
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 4