4-[4-(3-chloropyridin-2-yl)piperazin-1-yl]quinazoline

• ChemBase ID: 568798
• Molecular Formular: C17H16ClN5
• Molecular Mass: 325.79544
• Monoisotopic Mass: 325.10942322
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(c2ncccc2Cl)CC1
• Canonical SMILES: Clc1cccnc1N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C17H16ClN5/c18-14-5-3-7-19-17(14)23-10-8-22(9-11-23)16-13-4-1-2-6-15(13)20-12-21-16/h1-7,12H,8-11H2
• InChIKey: PYVSKTCOYBJPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-chloropyridin-2-yl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(3-chloropyridin-2-yl)piperazin-1-yl]quinazoline
• Synonyms: 4-[4-(3-chloro-2-pyridinyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7181768
• LogD (pH = 7.4): 3.8448858
• Log P: 3.8466334
• Molar Refractivity: 93.0526 cm^3
• Polarizability: 35.539783 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.22
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2