2,3-dimethyl-6-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}quinoxaline

• ChemBase ID: 490373
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C(=O)(N1CCN(CC1)CCn1cccc1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C21H25N5O/c1-16-17(2)23-20-15-18(5-6-19(20)22-16)21(27)26-13-11-25(12-14-26)10-9-24-7-3-4-8-24/h3-8,15H,9-14H2,1-2H3
• InChIKey: OFZBCGWMLIIPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}quinoxaline
• IUPAC Traditional name: 2,3-dimethyl-6-{4-[2-(pyrrol-1-yl)ethyl]piperazine-1-carbonyl}quinoxaline
• Synonyms: 2,3-dimethyl-6-({4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}carbonyl)quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1851088
• LogD (pH = 7.4): 1.6282024
• Log P: 1.8122118
• Molar Refractivity: 105.2998 cm^3
• Polarizability: 41.494442 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -3.17
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4