5-(2-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 865518
• Molecular Formular: C16H20FN5
• Molecular Mass: 301.3619032
• Monoisotopic Mass: 301.17027389
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(c1nncc(n1)c1ccccc1F)C
• InChI: InChI=1S/C16H20FN5/c1-21-9-5-6-12(21)11-22(2)16-19-15(10-18-20-16)13-7-3-4-8-14(13)17/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3
• InChIKey: JLMSMZGNDSKHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2-fluorophenyl)-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5732311
• LogD (pH = 7.4): 1.10062
• Log P: 2.516782
• Molar Refractivity: 87.1711 cm^3
• Polarizability: 33.091747 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -1.88
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4