2-{4-[3-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 571286
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: C(=O)(N1CCN(c2ncccn2)CC1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H18N6O/c25-17(15-4-1-3-14(13-15)16-19-7-8-20-16)23-9-11-24(12-10-23)18-21-5-2-6-22-18/h1-8,13H,9-12H2,(H,19,20)
• InChIKey: QBKMKLAHSKQLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[3-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}pyrimidine
• Synonyms: 2-{4-[3-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.004624
• LogD (pH = 7.4): 1.642524
• Log P: 1.6710539
• Molar Refractivity: 106.1451 cm^3
• Polarizability: 35.821445 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.5
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3