1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-phenylbutane-1,2-dione

• ChemBase ID: 368901
• Molecular Formular: C27H25N3O2
• Molecular Mass: 423.5063
• Monoisotopic Mass: 423.19467706
• SMILES: c12C(N(C(=O)C(=O)CCc3ccccc3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C27H25N3O2/c1-18-8-7-13-23(28-18)26-25-21(20-11-5-6-12-22(20)29-25)16-17-30(26)27(32)24(31)15-14-19-9-3-2-4-10-19/h2-13,26,29H,14-17H2,1H3
• InChIKey: HJMQFJOMPWBTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-phenylbutane-1,2-dione
• IUPAC Traditional name: 1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-phenylbutane-1,2-dione
• Synonyms: 1-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-1-oxo-4-phenyl-2-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6717706
• LogD (pH = 7.4): 4.6995497
• Log P: 4.699916
• Molar Refractivity: 124.0847 cm^3
• Polarizability: 49.056236 Å^3
• Polar Surface Area: 66.06 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: 3.62
• LOG S: -7.18
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5