3-{2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 785204
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N5O2S/c23-15(20-6-8-21(9-7-20)17-18-5-10-25-17)11-22-12-19-14-4-2-1-3-13(14)16(22)24/h1-5,10,12H,6-9,11H2
• InChIKey: HRJYSZYVYREKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl}quinazolin-4-one
• Synonyms: 3-{2-oxo-2-[4-(1,3-thiazol-2-yl)-1-piperazinyl]ethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.213686
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1452123
• LogD (pH = 7.4): 1.1480569
• Log P: 1.1480932
• Molar Refractivity: 96.7266 cm^3
• Polarizability: 35.083515 Å^3
• Polar Surface Area: 69.11 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: 0.21
• LOG S: -3.28
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3