1-(3-{1-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethan-1-one

• ChemBase ID: 607724
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(c2c(c(c(cc2C)C)C(=O)C)C)n(ccn1)CCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCn1ccnc1c1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H22N4O2/c1-12-9-13(2)19(14(3)18(12)15(4)25)20-21-6-8-24(20)7-5-16-10-17(26)23-11-22-16/h6,8-11H,5,7H2,1-4H3,(H,22,23,26)
• InChIKey: ZPNPBZCIOZAXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{1-[2-(6-hydroxypyrimidin-4-yl)ethyl]imidazol-2-yl}-2,4,6-trimethylphenyl)ethanone
• Synonyms: 1-(3-{1-[2-(6-hydroxypyrimidin-4-yl)ethyl]-1H-imidazol-2-yl}-2,4,6-trimethylphenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.019935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.999372
• LogD (pH = 7.4): 3.5885313
• Log P: 3.6114733
• Molar Refractivity: 112.286 cm^3
• Polarizability: 38.367813 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.99
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5