5-{4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}-1H-imidazol-2-amine

• ChemBase ID: 849941
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: [nH]1c(ncc1c1ccc(c2cc(CN3CCOCC3)ccc2)cc1)N
• Canonical SMILES: Nc1ncc([nH]1)c1ccc(cc1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H22N4O/c21-20-22-13-19(23-20)17-6-4-16(5-7-17)18-3-1-2-15(12-18)14-24-8-10-25-11-9-24/h1-7,12-13H,8-11,14H2,(H3,21,22,23)
• InChIKey: WTRQHQMHCCWCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}-1H-imidazol-2-amine
• IUPAC Traditional name: 4-{4-[3-(morpholin-4-ylmethyl)phenyl]phenyl}-3H-imidazol-2-amine
• Synonyms: 5-[3'-(morpholin-4-ylmethyl)biphenyl-4-yl]-1H-imidazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.638594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13429397
• LogD (pH = 7.4): 1.5098795
• Log P: 2.647448
• Molar Refractivity: 100.9536 cm^3
• Polarizability: 40.959583 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -3.52
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 4