5-{1-[(2-chlorophenyl)methyl]-1H-imidazol-2-yl}-2-(methoxymethyl)pyrimidine

• ChemBase ID: 833369
• Molecular Formular: C16H15ClN4O
• Molecular Mass: 314.7695
• Monoisotopic Mass: 314.0934388
• SMILES: n1(c(c2cnc(nc2)COC)ncc1)Cc1c(Cl)cccc1
• Canonical SMILES: COCc1ncc(cn1)c1nccn1Cc1ccccc1Cl
• InChI: InChI=1S/C16H15ClN4O/c1-22-11-15-19-8-13(9-20-15)16-18-6-7-21(16)10-12-4-2-3-5-14(12)17/h2-9H,10-11H2,1H3
• InChIKey: QZTNKVPVSZUZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-chlorophenyl)methyl]-1H-imidazol-2-yl}-2-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 5-{1-[(2-chlorophenyl)methyl]imidazol-2-yl}-2-(methoxymethyl)pyrimidine
• Synonyms: 5-[1-(2-chlorobenzyl)-1H-imidazol-2-yl]-2-(methoxymethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.391684
• LogD (pH = 7.4): 2.7386835
• Log P: 2.7461853
• Molar Refractivity: 96.1706 cm^3
• Polarizability: 33.221664 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.19
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5