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

• ChemBase ID: 567833
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(n(ccn1)CCOC)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H22N6O/c1-22-12-11-20-6-5-16-14(20)13-19-7-9-21(10-8-19)15-17-3-2-4-18-15/h2-6H,7-13H2,1H3
• InChIKey: JXVDFMWCIBMXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 85.9816 cm^3
• Polarizability: 32.237015 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.15268902
• LogD (pH = 7.4): 0.5153976
• Log P: 0.539555

供应商提供(Chembridge)

• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 1.1
• LOG S: -1.34