1-[4-(quinazolin-4-yl)piperazin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 313440
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCCc1cccs1
• InChI: InChI=1S/C20H22N4OS/c25-19(9-3-5-16-6-4-14-26-16)23-10-12-24(13-11-23)20-17-7-1-2-8-18(17)21-15-22-20/h1-2,4,6-8,14-15H,3,5,9-13H2
• InChIKey: UOIMQWNHLRWNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(quinazolin-4-yl)piperazin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(quinazolin-4-yl)piperazin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: 4-{4-[4-(2-thienyl)butanoyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.77146
• LogD (pH = 7.4): 3.837031
• Log P: 3.8379364
• Molar Refractivity: 104.8317 cm^3
• Polarizability: 40.639843 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -4.18
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5