5-[(2,4-diethoxy-3-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 501809
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(c(c(cc1)OCC)C)OCC
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H25N3O2/c1-4-22-17-7-6-14(18(13(17)3)23-5-2)10-21-9-8-15-16(11-21)20-12-19-15/h6-7,12H,4-5,8-11H2,1-3H3,(H,19,20)
• InChIKey: LZSDHJXHGDBSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-diethoxy-3-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-[(2,4-diethoxy-3-methylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-(2,4-diethoxy-3-methylbenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0442705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2854856
• LogD (pH = 7.4): 2.161607
• Log P: 2.2450006
• Molar Refractivity: 92.4082 cm^3
• Polarizability: 35.299004 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -2.5
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6