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

• ChemBase ID: 532199
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(C2N(Cc3c(ccc(c3)C)O)CCc3c2nc[nH]3)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)CN1CCc2c(C1c1cc3c([nH]1)cccc3)nc[nH]2)O
• InChI: InChI=1S/C22H22N4O/c1-14-6-7-20(27)16(10-14)12-26-9-8-18-21(24-13-23-18)22(26)19-11-15-4-2-3-5-17(15)25-19/h2-7,10-11,13,22,25,27H,8-9,12H2,1H3,(H,23,24)
• InChIKey: SKXSLNGTOZRYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.09371
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.753265
• LogD (pH = 7.4): 3.225588
• Log P: 3.3756025
• Molar Refractivity: 107.2874 cm^3
• Polarizability: 42.019737 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.09
• LOG S: -2.01
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 3