3-chloro-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 764951
• Molecular Formular: C18H16ClN5O2
• Molecular Mass: 369.80494
• Monoisotopic Mass: 369.09925246
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C18H16ClN5O2/c19-14-9-12(10-20-17(14)25)18(26)24-7-5-23(6-8-24)16-13-3-1-2-4-15(13)21-11-22-16/h1-4,9-11H,5-8H2,(H,20,25)
• InChIKey: JFXCYACWWNVZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.471079
• LogD (pH = 7.4): 1.5312356
• Log P: 1.537625
• Molar Refractivity: 100.056 cm^3
• Polarizability: 37.93093 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.61
• LOG S: -2.69
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2