4-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 500140
• Molecular Formular: C21H18N6O
• Molecular Mass: 370.40722
• Monoisotopic Mass: 370.15420923
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)c2cc3nccnc3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H18N6O/c28-21(15-5-6-18-19(13-15)23-8-7-22-18)27-11-9-26(10-12-27)20-16-3-1-2-4-17(16)24-14-25-20/h1-8,13-14H,9-12H2
• InChIKey: HTKHLQRSRXQRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(quinoxaline-6-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-[4-(6-quinoxalinylcarbonyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 0.23
• LOG S: -4.52

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3150916
• LogD (pH = 7.4): 2.3806791
• Log P: 2.381585
• Molar Refractivity: 105.9268 cm^3
• Polarizability: 41.996662 Å^3
• Polar Surface Area: 75.11 Å^2