2-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole

• ChemBase ID: 394208
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1ncc[nH]1
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C23H24N4O2/c1-28-19-9-5-7-17(23(19)29-2)22-21-16(15-6-3-4-8-18(15)26-21)10-13-27(22)14-20-24-11-12-25-20/h3-9,11-12,22,26H,10,13-14H2,1-2H3,(H,24,25)
• InChIKey: DSIWWHOZUAAXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-{[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• Synonyms: 1-(2,3-dimethoxyphenyl)-2-(1H-imidazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4800591
• LogD (pH = 7.4): 3.0958126
• Log P: 3.1213615
• Molar Refractivity: 112.9779 cm^3
• Polarizability: 44.667843 Å^3
• Polar Surface Area: 66.17 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: 3.06
• LOG S: -3.99
• Polar Surface Area: 66.17 Å^2
• Rotatable Bonds: 3