5-fluoro-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]quinazolin-4-amine

• ChemBase ID: 440670
• Molecular Formular: C15H17FN6
• Molecular Mass: 300.3340832
• Monoisotopic Mass: 300.14987279
• SMILES: c1(n(cnn1)CCC)CN(c1c2c(F)cccc2ncn1)C
• Canonical SMILES: CCCn1cnnc1CN(c1ncnc2c1c(F)ccc2)C
• InChI: InChI=1S/C15H17FN6/c1-3-7-22-10-19-20-13(22)8-21(2)15-14-11(16)5-4-6-12(14)17-9-18-15/h4-6,9-10H,3,7-8H2,1-2H3
• InChIKey: LYEVGEZMFKNTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]quinazolin-4-amine
• IUPAC Traditional name: 5-fluoro-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]quinazolin-4-amine
• Synonyms: 5-fluoro-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.05566
• LogD (pH = 7.4): 2.091513
• Log P: 2.0919902
• Molar Refractivity: 85.0389 cm^3
• Polarizability: 31.499598 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -3.68
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5