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

• ChemBase ID: 750751
• Molecular Formular: C16H20N8
• Molecular Mass: 324.3836
• Monoisotopic Mass: 324.18109268
• SMILES: c1(c2nc[nH]c2)n(ccn1)CCN1CCN(c2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)CCn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C16H20N8/c1-2-19-16(20-3-1)24-10-7-22(8-11-24)6-9-23-5-4-18-15(23)14-12-17-13-21-14/h1-5,12-13H,6-11H2,(H,17,21)
• InChIKey: REBJZZRBNOTTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{2-[2-(1H-imidazol-4-yl)imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine
• Synonyms: 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.308758
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3763223
• LogD (pH = 7.4): 0.45423242
• Log P: 0.8827624
• Molar Refractivity: 102.7719 cm^3
• Polarizability: 34.946747 Å^3
• Polar Surface Area: 78.76 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: 1.11
• LOG S: -1.51
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5