2-methyl-3-(2-{4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}ethyl)quinolin-4-ol

• ChemBase ID: 443282
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c12nc[nH]c2CCNC1(CCc1c(c2c(nc1C)cccc2)O)C
• Canonical SMILES: Cc1nc2ccccc2c(c1CCC1(C)NCCc2c1nc[nH]2)O
• InChI: InChI=1S/C19H22N4O/c1-12-13(17(24)14-5-3-4-6-15(14)23-12)7-9-19(2)18-16(8-10-22-19)20-11-21-18/h3-6,11,22H,7-10H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: SCDAMAADONJREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(2-{4-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}ethyl)quinolin-4-ol
• IUPAC Traditional name: 2-methyl-3-(2-{4-methyl-1H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}ethyl)quinolin-4-ol
• Synonyms: 2-methyl-3-[2-(4-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)ethyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.12832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.23785804
• LogD (pH = 7.4): 1.3135116
• Log P: 2.3136694
• Molar Refractivity: 93.957 cm^3
• Polarizability: 37.42564 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.75
• LOG S: -2.89
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 3