4-[3-(ethoxymethyl)-4-methoxyphenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 646623
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c12C(c3cc(c(cc3)OC)COCC)NCCc2[nH]cn1
• Canonical SMILES: CCOCc1cc(ccc1OC)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H21N3O2/c1-3-21-9-12-8-11(4-5-14(12)20-2)15-16-13(6-7-17-15)18-10-19-16/h4-5,8,10,15,17H,3,6-7,9H2,1-2H3,(H,18,19)
• InChIKey: VVBINYMTJIYAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(ethoxymethyl)-4-methoxyphenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-[3-(ethoxymethyl)-4-methoxyphenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-[3-(ethoxymethyl)-4-methoxyphenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.94398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42867285
• LogD (pH = 7.4): 0.946487
• Log P: 1.2371275
• Molar Refractivity: 82.1729 cm^3
• Polarizability: 31.699085 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -1.12
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 5