5-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline

• ChemBase ID: 514711
• Molecular Formular: C26H23N5
• Molecular Mass: 405.49432
• Monoisotopic Mass: 405.19534576
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1c2nccnc2ccc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H23N5/c1-17-6-4-11-23(29-17)26-25-20(19-8-2-3-9-21(19)30-25)12-15-31(26)16-18-7-5-10-22-24(18)28-14-13-27-22/h2-11,13-14,26,30H,12,15-16H2,1H3
• InChIKey: ZPWGMJZPVBFTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• IUPAC Traditional name: 5-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinoxaline
• Synonyms: 1-(6-methyl-2-pyridinyl)-2-(5-quinoxalinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.55691
• LogD (pH = 7.4): 3.9470568
• Log P: 3.955199
• Molar Refractivity: 121.1496 cm^3
• Polarizability: 49.53379 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -5.55
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3