2-(pyridin-2-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase ID: 442769
• Molecular Formular: C23H20N4O
• Molecular Mass: 368.4311
• Monoisotopic Mass: 368.16371128
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)Cc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)Cc1ccccn1
• InChI: InChI=1S/C23H20N4O/c28-21(15-16-7-3-5-12-24-16)27-14-11-18-17-8-1-2-9-19(17)26-22(18)23(27)20-10-4-6-13-25-20/h1-10,12-13,23,26H,11,14-15H2
• InChIKey: QQBFFJVQSHQXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-(pyridin-2-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• Synonyms: 1-(2-pyridinyl)-2-(2-pyridinylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1441765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9702191
• LogD (pH = 7.4): 3.002511
• Log P: 3.0029352
• Molar Refractivity: 107.0173 cm^3
• Polarizability: 42.633743 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -5.54
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3