2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(pyrazin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 552303
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(c2nccnc2)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H24N6O/c1-13(2)16-20-6-7-23(16)14(3)17(24)22-10-8-21(9-11-22)15-12-18-4-5-19-15/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: UMFWAMZAYYYIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(pyrazin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 2-{4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1-piperazinyl}pyrazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.078754194
• LogD (pH = 7.4): 0.8969366
• Log P: 1.0295483
• Molar Refractivity: 92.294 cm^3
• Polarizability: 34.913227 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.46
• LOG S: -1.99