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

• ChemBase ID: 713976
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(O)ccc1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1c1cccc(c1)O)nc[nH]2)OC
• InChI: InChI=1S/C21H23N3O3/c1-26-17-6-7-19(27-2)15(11-17)12-24-9-8-18-20(23-13-22-18)21(24)14-4-3-5-16(25)10-14/h3-7,10-11,13,21,25H,8-9,12H2,1-2H3,(H,22,23)
• InChIKey: KTMVNHZWUOXYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.385583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.815183
• LogD (pH = 7.4): 2.5967896
• Log P: 2.6508272
• Molar Refractivity: 104.2086 cm^3
• Polarizability: 40.042503 Å^3
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -1.63
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 5