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

• ChemBase ID: 643364
• Molecular Formular: C26H23N5
• Molecular Mass: 405.49432
• Monoisotopic Mass: 405.19534576
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1n(c2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C26H23N5/c1-2-10-22-20(9-1)21-13-17-30(26(25(21)29-22)23-11-3-5-14-27-23)18-19-8-7-16-31(19)24-12-4-6-15-28-24/h1-12,14-16,26,29H,13,17-18H2
• InChIKey: YJFJHCIVKGEVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.587078
• LogD (pH = 7.4): 4.753727
• Log P: 4.756301
• Molar Refractivity: 132.9522 cm^3
• Polarizability: 48.39797 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -5.95
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4