7-fluoro-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}quinazolin-4-amine

• ChemBase ID: 626720
• Molecular Formular: C15H11FN8
• Molecular Mass: 322.2998432
• Monoisotopic Mass: 322.10907061
• SMILES: c1(nc([nH]n1)CNc1c2c(ncn1)cc(cc2)F)c1nccnc1
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C15H11FN8/c16-9-1-2-10-11(5-9)20-8-21-14(10)19-7-13-22-15(24-23-13)12-6-17-3-4-18-12/h1-6,8H,7H2,(H,19,20,21)(H,22,23,24)
• InChIKey: XVBKQQARNGGPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}quinazolin-4-amine
• IUPAC Traditional name: 7-fluoro-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}quinazolin-4-amine
• Synonyms: 7-fluoro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.247864
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4775109
• LogD (pH = 7.4): 1.4526045
• Log P: 1.5089288
• Molar Refractivity: 97.0506 cm^3
• Polarizability: 32.711884 Å^3
• Polar Surface Area: 105.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.87
• LOG S: -3.13
• Polar Surface Area: 105.16 Å^2
• Rotatable Bonds: 4