7-fluoro-4-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 515969
• Molecular Formular: C16H20FN5O2S
• Molecular Mass: 365.4257032
• Monoisotopic Mass: 365.13217413
• SMILES: S(=O)(=O)(N1CCN(c2c3c(ncn2)cc(cc3)F)CC1)N1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H20FN5O2S/c17-13-3-4-14-15(11-13)18-12-19-16(14)20-7-9-22(10-8-20)25(23,24)21-5-1-2-6-21/h3-4,11-12H,1-2,5-10H2
• InChIKey: PIHMEXPDDNDPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 7-fluoro-4-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]quinazoline
• Synonyms: 7-fluoro-4-[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2111454
• LogD (pH = 7.4): 1.2360861
• Log P: 1.2364138
• Molar Refractivity: 93.7904 cm^3
• Polarizability: 36.989567 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.51
• LOG S: -3.98
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1