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

• ChemBase ID: 430390
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C19H19N5O/c25-18(12-15-4-3-7-20-13-15)23-8-10-24(11-9-23)19-16-5-1-2-6-17(16)21-14-22-19/h1-7,13-14H,8-12H2
• InChIKey: VDUHCBRSUNFNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.670735
• LogD (pH = 7.4): 1.8161929
• Log P: 1.8182453
• Molar Refractivity: 96.4289 cm^3
• Polarizability: 37.411808 Å^3
• Polar Surface Area: 62.22 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: 0.62
• LOG S: -0.86
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3