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

• ChemBase ID: 645361
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OCC)cccc1)Cc1ccncc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ccncc1
• InChI: InChI=1S/C25H25N3O/c1-2-29-23-10-6-4-8-21(23)25-24-20(19-7-3-5-9-22(19)27-24)13-16-28(25)17-18-11-14-26-15-12-18/h3-12,14-15,25,27H,2,13,16-17H2,1H3
• InChIKey: PNGSZPMPNJDNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8976748
• LogD (pH = 7.4): 4.449112
• Log P: 4.463472
• Molar Refractivity: 116.8246 cm^3
• Polarizability: 46.349277 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -5.06
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3