1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 322731
• Molecular Formular: C25H24N4O
• Molecular Mass: 396.48426
• Monoisotopic Mass: 396.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)C(=O)CCc1nccnc1
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C25H24N4O/c1-17-5-4-6-18(15-17)25-24-21(20-7-2-3-8-22(20)28-24)11-14-29(25)23(30)10-9-19-16-26-12-13-27-19/h2-8,12-13,15-16,25,28H,9-11,14H2,1H3
• InChIKey: ZCBICPORBLJFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 1-(3-methylphenyl)-2-[3-(2-pyrazinyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.18031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.215325
• LogD (pH = 7.4): 3.2153296
• Log P: 3.2153296
• Molar Refractivity: 117.0548 cm^3
• Polarizability: 46.251 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -5.93
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4