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

• ChemBase ID: 474815
• Molecular Formular: C25H24N4O
• Molecular Mass: 396.48426
• Monoisotopic Mass: 396.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H24N4O/c1-17(30)27-19-11-9-18(10-12-19)16-29-15-13-21-20-6-2-3-7-22(20)28-24(21)25(29)23-8-4-5-14-26-23/h2-12,14,25,28H,13,15-16H2,1H3,(H,27,30)
• InChIKey: SCURZIMNLJCSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.349418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4829524
• LogD (pH = 7.4): 3.731408
• Log P: 3.7357066
• Molar Refractivity: 120.0287 cm^3
• Polarizability: 46.83662 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -5.3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4