2-(3-{2-[2-(methoxymethyl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)-1H-1,3-benzodiazole

• ChemBase ID: 570830
• Molecular Formular: C22H18N6O
• Molecular Mass: 382.41792
• Monoisotopic Mass: 382.15420923
• SMILES: c1(n(c2cc(c3nc4c([nH]3)cccc4)ccc2)ccn1)c1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)c1nccn1c1cccc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H18N6O/c1-29-14-20-24-12-16(13-25-20)22-23-9-10-28(22)17-6-4-5-15(11-17)21-26-18-7-2-3-8-19(18)27-21/h2-13H,14H2,1H3,(H,26,27)
• InChIKey: HJAPSMKYLYMZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2-[2-(methoxymethyl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3-{2-[2-(methoxymethyl)pyrimidin-5-yl]imidazol-1-yl}phenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(3-{2-[2-(methoxymethyl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.478783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.115471
• LogD (pH = 7.4): 3.4794574
• Log P: 3.4855592
• Molar Refractivity: 140.8622 cm^3
• Polarizability: 44.923714 Å^3
• Polar Surface Area: 81.51 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: 3.56
• LOG S: -5.03
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5