N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 332770
• Molecular Formular: C18H24FN5
• Molecular Mass: 329.4150632
• Monoisotopic Mass: 329.20157401
• SMILES: n1c(nncc1c1c(F)cccc1)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNc1nncc(n1)c1ccccc1F)C
• InChI: InChI=1S/C18H24FN5/c1-24(2)18(10-6-3-7-11-18)13-20-17-22-16(12-21-23-17)14-8-4-5-9-15(14)19/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3,(H,20,22,23)
• InChIKey: NHAXVLYVKFNBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2604943
• LogD (pH = 7.4): 0.9774231
• Log P: 3.138991
• Molar Refractivity: 96.6289 cm^3
• Polarizability: 36.77647 Å^3
• Polar Surface Area: 53.94 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: 4.31
• LOG S: -3.54
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4