6-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline

• ChemBase ID: 592153
• Molecular Formular: C27H24N4
• Molecular Mass: 404.50626
• Monoisotopic Mass: 404.20009679
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1cc2c(nccc2)cc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C27H24N4/c1-18-6-4-10-25(29-18)27-26-22(21-8-2-3-9-24(21)30-26)13-15-31(27)17-19-11-12-23-20(16-19)7-5-14-28-23/h2-12,14,16,27,30H,13,15,17H2,1H3
• InChIKey: LBCSKRYXBDRWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline
• IUPAC Traditional name: 6-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoline
• Synonyms: 1-(6-methyl-2-pyridinyl)-2-(6-quinolinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.32891
• LogD (pH = 7.4): 4.7771797
• Log P: 4.787021
• Molar Refractivity: 123.6785 cm^3
• Polarizability: 50.475037 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -6.18
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3