2-[4-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine

• ChemBase ID: 312726
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(cccc(n1)c1[nH]c(nc1c1cc2c(cc1)OCO2)C(C)(C)C)C
• Canonical SMILES: Cc1cccc(n1)c1[nH]c(nc1c1ccc2c(c1)OCO2)C(C)(C)C
• InChI: InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
• InChIKey: WGZOTBUYUFBEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine
• IUPAC Traditional name: 2-[5-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-3H-imidazol-4-yl]-6-methylpyridine
• Synonyms: SB-505124

Database IDs

• CAS Number: 694433-59-5

CALCULATED PROPERTIES

• Acid pKa: 11.88718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.121613
• LogD (pH = 7.4): 4.2976837
• Log P: 4.300461
• Molar Refractivity: 94.7633 cm^3
• Polarizability: 39.706974 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Smad; TGF-beta

Product Information

• Salt Data: Free Base