N-(2-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinolin-6-yl)acetamide

• ChemBase ID: 357525
• Molecular Formular: C28H25N5O
• Molecular Mass: 447.531
• Monoisotopic Mass: 447.20591045
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C28H25N5O/c1-18(34)30-20-11-12-24-19(16-20)9-10-21(31-24)17-33-15-13-23-22-6-2-3-7-25(22)32-27(23)28(33)26-8-4-5-14-29-26/h2-12,14,16,28,32H,13,15,17H2,1H3,(H,30,34)
• InChIKey: LFUTZTBWUDOAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinolin-6-yl)acetamide
• IUPAC Traditional name: N-(2-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}quinolin-6-yl)acetamide
• Synonyms: N-(2-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-6-quinolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.307591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9205964
• LogD (pH = 7.4): 3.9741068
• Log P: 3.974833
• Molar Refractivity: 133.4278 cm^3
• Polarizability: 53.49265 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.61
• LOG S: -6.04
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4