3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(3-methylbutyl)piperazin-2-one

• ChemBase ID: 582679
• Molecular Formular: C21H34N6O2
• Molecular Mass: 402.53366
• Monoisotopic Mass: 402.27432436
• SMILES: C(C(=O)N1CCN(c2nc(cnc2C)C)CC1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H34N6O2/c1-15(2)5-7-25-8-6-22-21(29)18(25)13-19(28)26-9-11-27(12-10-26)20-17(4)23-14-16(3)24-20/h14-15,18H,5-13H2,1-4H3,(H,22,29)
• InChIKey: HOFLBBNXIZAXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(3-methylbutyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(3-methylbutyl)piperazin-2-one
• Synonyms: 3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-4-(3-methylbutyl)-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.42
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.92

JChem

• Molar Refractivity: 113.121 cm^3
• Polarizability: 43.331573 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.106613
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.633955
• LogD (pH = 7.4): -0.044268653
• Log P: 0.25173405