5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoxaline

• ChemBase ID: 718284
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H16N6O/c24-16(13-3-1-4-14-15(13)19-8-7-18-14)22-9-11-23(12-10-22)17-20-5-2-6-21-17/h1-8H,9-12H2
• InChIKey: DKNQQXGJBNTNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinoxaline
• Synonyms: 5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0884631
• LogD (pH = 7.4): 1.0905595
• Log P: 1.0905863
• Molar Refractivity: 89.4811 cm^3
• Polarizability: 34.47392 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.61
• LOG S: -2.33
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2