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

• ChemBase ID: 712663
• Molecular Formular: C13H13FN6
• Molecular Mass: 272.2809232
• Monoisotopic Mass: 272.11857267
• SMILES: n1nccn1CCCNc1c2c(F)cccc2ncn1
• Canonical SMILES: Fc1cccc2c1c(NCCCn1nncc1)ncn2
• InChI: InChI=1S/C13H13FN6/c14-10-3-1-4-11-12(10)13(17-9-16-11)15-5-2-7-20-8-6-18-19-20/h1,3-4,6,8-9H,2,5,7H2,(H,15,16,17)
• InChIKey: YVRVMZVULMTPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.625011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4926883
• LogD (pH = 7.4): 1.5429834
• Log P: 1.5436649
• Molar Refractivity: 85.739 cm^3
• Polarizability: 27.824629 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.95
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5