1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 674018
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(N2CCN(CC(=O)N3CCN(c4nccnc4)CC3)CC2)ncccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H24N8O/c27-17(25-12-10-24(11-13-25)16-14-19-4-5-20-16)15-23-6-8-26(9-7-23)18-21-2-1-3-22-18/h1-5,14H,6-13,15H2
• InChIKey: KOLVFXKZTXXRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-(4-{2-oxo-2-[4-(2-pyrazinyl)-1-piperazinyl]ethyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.9979316
• LogD (pH = 7.4): -0.32182395
• Log P: -0.3005698
• Molar Refractivity: 103.3955 cm^3
• Polarizability: 38.342472 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.66
• LOG S: -2.45
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4