4-{4-[2-(methylsulfanyl)benzoyl]piperazin-1-yl}quinazoline

• ChemBase ID: 848866
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: C(=O)(c1c(SC)cccc1)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H20N4OS/c1-26-18-9-5-3-7-16(18)20(25)24-12-10-23(11-13-24)19-15-6-2-4-8-17(15)21-14-22-19/h2-9,14H,10-13H2,1H3
• InChIKey: GUJAJRCONUSZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(methylsulfanyl)benzoyl]piperazin-1-yl}quinazoline
• IUPAC Traditional name: 4-{4-[2-(methylsulfanyl)benzoyl]piperazin-1-yl}quinazoline
• Synonyms: 4-{4-[2-(methylthio)benzoyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6174936
• LogD (pH = 7.4): 3.683064
• Log P: 3.6839695
• Molar Refractivity: 107.2933 cm^3
• Polarizability: 41.14821 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: 1.79
• LOG S: -3.39
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3