1-[4-(quinazolin-4-yl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 817461
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)Cc1ccsc1
• InChI: InChI=1S/C18H18N4OS/c23-17(11-14-5-10-24-12-14)21-6-8-22(9-7-21)18-15-3-1-2-4-16(15)19-13-20-18/h1-5,10,12-13H,6-9,11H2
• InChIKey: BYILCLRHSRJKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(quinazolin-4-yl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(quinazolin-4-yl)piperazin-1-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 4-[4-(3-thienylacetyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7498834
• LogD (pH = 7.4): 2.815454
• Log P: 2.8163595
• Molar Refractivity: 95.6916 cm^3
• Polarizability: 36.952435 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: -3.2
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3