6-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2-methylheptan-2-ol

• ChemBase ID: 571590
• Molecular Formular: C17H23FN4O
• Molecular Mass: 318.3891232
• Monoisotopic Mass: 318.1855896
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Nc1nncc(n1)c1ccc(cc1)F)CCCC(O)(C)C
• InChI: InChI=1S/C17H23FN4O/c1-12(5-4-10-17(2,3)23)20-16-21-15(11-19-22-16)13-6-8-14(18)9-7-13/h6-9,11-12,23H,4-5,10H2,1-3H3,(H,20,21,22)
• InChIKey: HCGQVBDZIFUIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2-methylheptan-2-ol
• IUPAC Traditional name: 6-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2-methylheptan-2-ol
• Synonyms: 6-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2-methyl-2-heptanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.842682
• LogD (pH = 7.4): 2.8428211
• Log P: 2.842823
• Molar Refractivity: 91.5851 cm^3
• Polarizability: 34.747616 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.23
• LOG S: -4.78
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 7