2-(dimethylamino)-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 666564
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)CN(C)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CN(C)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)11-16(22)21-9-8-14-15(10-21)19-17(18-14)12-4-6-13(23-3)7-5-12/h4-7H,8-11H2,1-3H3,(H,18,19)
• InChIKey: XDAAZLUXXZSZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• Synonyms: 2-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6569731
• LogD (pH = 7.4): 0.23654208
• Log P: 0.5943244
• Molar Refractivity: 99.5958 cm^3
• Polarizability: 34.8129 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -2.76
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4