5-{3-oxo-3-[4-(quinazolin-2-yl)piperazin-1-yl]propyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 430998
• Molecular Formular: C24H27N5O2S
• Molecular Mass: 449.56848
• Monoisotopic Mass: 449.18854613
• SMILES: c1(nc2c(cn1)cccc2)N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2sccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)c1ncc2c(n1)cccc2)Cc1cccs1
• InChI: InChI=1S/C24H27N5O2S/c30-21-7-9-24(27-21,16-19-5-3-15-32-19)10-8-22(31)28-11-13-29(14-12-28)23-25-17-18-4-1-2-6-20(18)26-23/h1-6,15,17H,7-14,16H2,(H,27,30)
• InChIKey: RVDOEQLRLCVCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-oxo-3-[4-(quinazolin-2-yl)piperazin-1-yl]propyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-oxo-3-[4-(quinazolin-2-yl)piperazin-1-yl]propyl}-5-(thiophen-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-{3-oxo-3-[4-(2-quinazolinyl)-1-piperazinyl]propyl}-5-(2-thienylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.935426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.836516
• LogD (pH = 7.4): 2.842771
• Log P: 2.8428514
• Molar Refractivity: 124.5773 cm^3
• Polarizability: 48.4893 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -3.98
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6