3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 399129
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1cc(N(C)C)ccc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H24N4O2/c1-25(2)17-6-4-5-16(13-17)22(27)26-12-11-19-20(14-26)24-21(23-19)15-7-9-18(28-3)10-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,23,24)
• InChIKey: AVKXLMWWCYPGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-N,N-dimethylaniline
• Synonyms: (3-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.80445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3964047
• LogD (pH = 7.4): 2.6603363
• Log P: 2.6650443
• Molar Refractivity: 121.2659 cm^3
• Polarizability: 41.962475 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: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.96
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4