4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-fluoroquinazoline

• ChemBase ID: 514475
• Molecular Formular: C17H15ClFN5
• Molecular Mass: 343.7859032
• Monoisotopic Mass: 343.10000141
• SMILES: c1(c2c(F)cccc2ncn1)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C17H15ClFN5/c18-12-4-5-15(20-10-12)23-6-8-24(9-7-23)17-16-13(19)2-1-3-14(16)21-11-22-17/h1-5,10-11H,6-9H2
• InChIKey: KGODRQBNAIVJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-fluoroquinazoline
• IUPAC Traditional name: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-fluoroquinazoline
• Synonyms: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-fluoroquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9196627
• LogD (pH = 7.4): 3.9884207
• Log P: 3.9893355
• Molar Refractivity: 93.269 cm^3
• Polarizability: 35.19304 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: 2.93
• LOG S: -5.39
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2