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

• ChemBase ID: 858977
• Molecular Formular: C21H32N6O2
• Molecular Mass: 400.51778
• Monoisotopic Mass: 400.25867429
• SMILES: C(C(=O)N1CCN(c2nc(cnc2C)C)CC1)C1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H32N6O2/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/h5,14,18H,6-13H2,1-4H3,(H,22,29)
• InChIKey: VGNIZIQXVIFQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.073721
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0111476
• LogD (pH = 7.4): -0.04614785
• Log P: 0.0020620243
• Molar Refractivity: 113.817 cm^3
• Polarizability: 43.087246 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -2.42
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5