5-fluoro-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinazolin-4-amine

• ChemBase ID: 318740
• Molecular Formular: C12H12FN7S
• Molecular Mass: 305.3339832
• Monoisotopic Mass: 305.08589264
• SMILES: c1(n(nnn1)C)SCCNc1c2c(F)cccc2ncn1
• Canonical SMILES: Cn1nnnc1SCCNc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C12H12FN7S/c1-20-12(17-18-19-20)21-6-5-14-11-10-8(13)3-2-4-9(10)15-7-16-11/h2-4,7H,5-6H2,1H3,(H,14,15,16)
• InChIKey: BJWCPLGPHVFKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinazolin-4-amine
• IUPAC Traditional name: 5-fluoro-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}quinazolin-4-amine
• Synonyms: 5-fluoro-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.088415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.818741
• LogD (pH = 7.4): 1.8682976
• Log P: 1.8689686
• Molar Refractivity: 93.5252 cm^3
• Polarizability: 30.0668 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -2.9
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5