2-[(dimethylamino)methyl]-4-[1-(quinolin-3-yl)-1H-imidazol-2-yl]phenol

• ChemBase ID: 670923
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)c1cc2c(nc1)cccc2
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C21H20N4O/c1-24(2)14-17-11-16(7-8-20(17)26)21-22-9-10-25(21)18-12-15-5-3-4-6-19(15)23-13-18/h3-13,26H,14H2,1-2H3
• InChIKey: VTQFXNMKTZJTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-4-[1-(quinolin-3-yl)-1H-imidazol-2-yl]phenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4-[1-(quinolin-3-yl)imidazol-2-yl]phenol
• Synonyms: 2-[(dimethylamino)methyl]-4-(1-quinolin-3-yl-1H-imidazol-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.912408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.019616295
• LogD (pH = 7.4): 1.9241618
• Log P: 2.4249425
• Molar Refractivity: 123.5529 cm^3
• Polarizability: 42.060608 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -3.27
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4