2,6-dimethyl-5-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 505654
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H22N6O2/c1-13-16(20(28)24-14(2)23-13)11-18(27)25-7-9-26(10-8-25)19-15-5-3-4-6-17(15)21-12-22-19/h3-6,12H,7-11H2,1-2H3,(H,23,24,28)
• InChIKey: VSLICHIAYBTFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-{2-oxo-2-[4-(4-quinazolinyl)-1-piperazinyl]ethyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5712244
• LogD (pH = 7.4): 0.63107157
• Log P: 0.6377897
• Molar Refractivity: 107.0125 cm^3
• Polarizability: 40.729454 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.45
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3