4-[4-(5-ethylthiophene-3-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 501336
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H20N4OS/c1-2-15-11-14(12-25-15)19(24)23-9-7-22(8-10-23)18-16-5-3-4-6-17(16)20-13-21-18/h3-6,11-13H,2,7-10H2,1H3
• InChIKey: CFBYKHLZQPEDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(5-ethylthiophene-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(5-ethylthiophene-3-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-{4-[(5-ethyl-3-thienyl)carbonyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.860148
• LogD (pH = 7.4): 3.925718
• Log P: 3.9266238
• Molar Refractivity: 101.2205 cm^3
• Polarizability: 38.51043 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -3.66
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3