4-{4-[(3-fluoropyridin-2-yl)methyl]piperazin-1-yl}quinazoline

• ChemBase ID: 698195
• Molecular Formular: C18H18FN5
• Molecular Mass: 323.3674232
• Monoisotopic Mass: 323.15462382
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2ncccc2F)CC1
• Canonical SMILES: Fc1cccnc1CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C18H18FN5/c19-15-5-3-7-20-17(15)12-23-8-10-24(11-9-23)18-14-4-1-2-6-16(14)21-13-22-18/h1-7,13H,8-12H2
• InChIKey: CARRLEYUSDVBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-fluoropyridin-2-yl)methyl]piperazin-1-yl}quinazoline
• IUPAC Traditional name: 4-{4-[(3-fluoropyridin-2-yl)methyl]piperazin-1-yl}quinazoline
• Synonyms: 4-{4-[(3-fluoro-2-pyridinyl)methyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2498333
• LogD (pH = 7.4): 2.6964333
• Log P: 2.705658
• Molar Refractivity: 91.7426 cm^3
• Polarizability: 35.532066 Å^3
• Polar Surface Area: 45.15 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: 1.32
• LOG S: -1.68
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3