7-fluoro-4-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinolin-2-amine

• ChemBase ID: 322095
• Molecular Formular: C12H11FN6
• Molecular Mass: 258.2543432
• Monoisotopic Mass: 258.1029226
• SMILES: n1nc([nH]n1)CNc1nc2c(c(c1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)NCc1nnn[nH]1
• InChI: InChI=1S/C12H11FN6/c1-7-4-11(14-6-12-16-18-19-17-12)15-10-5-8(13)2-3-9(7)10/h2-5H,6H2,1H3,(H,14,15)(H,16,17,18,19)
• InChIKey: TWKSPVPXZWBBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinolin-2-amine
• IUPAC Traditional name: 7-fluoro-4-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinolin-2-amine
• Synonyms: 7-fluoro-4-methyl-N-(1H-tetrazol-5-ylmethyl)-2-quinolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0843887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.045041163
• LogD (pH = 7.4): 0.27843335
• Log P: -0.098544925
• Molar Refractivity: 71.9444 cm^3
• Polarizability: 26.008974 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -2.32
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3