4-{4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl}quinazoline

• ChemBase ID: 502056
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C18H20N4O/c1-14-6-7-15(23-14)12-21-8-10-22(11-9-21)18-16-4-2-3-5-17(16)19-13-20-18/h2-7,13H,8-12H2,1H3
• InChIKey: GFUQLDAOCJMHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl}quinazoline
• IUPAC Traditional name: 4-{4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl}quinazoline
• Synonyms: 4-{4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0089225
• LogD (pH = 7.4): 2.6497295
• Log P: 2.9589646
• Molar Refractivity: 91.7459 cm^3
• Polarizability: 35.42564 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -2.48
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3