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

• ChemBase ID: 453431
• Molecular Formular: C13H13FN6
• Molecular Mass: 272.2809232
• Monoisotopic Mass: 272.11857267
• SMILES: c1(nc([nH]n1)C)C(Nc1c2c(F)cccc2ncn1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C13H13FN6/c1-7(12-18-8(2)19-20-12)17-13-11-9(14)4-3-5-10(11)15-6-16-13/h3-7H,1-2H3,(H,15,16,17)(H,18,19,20)
• InChIKey: BKIKZJJVTGYKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2282312
• LogD (pH = 7.4): 2.2601118
• Log P: 2.2705061
• Molar Refractivity: 75.4436 cm^3
• Polarizability: 27.818993 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: 1.17
• LOG S: -2.53
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 3