N4-[3-(2-fluorophenyl)propyl]-2-methylpyrimidine-4,6-diamine

• ChemBase ID: 361279
• Molecular Formular: C14H17FN4
• Molecular Mass: 260.3099832
• Monoisotopic Mass: 260.14372478
• SMILES: n1c(nc(cc1NCCCc1c(F)cccc1)N)C
• Canonical SMILES: Nc1cc(NCCCc2ccccc2F)nc(n1)C
• InChI: InChI=1S/C14H17FN4/c1-10-18-13(16)9-14(19-10)17-8-4-6-11-5-2-3-7-12(11)15/h2-3,5,7,9H,4,6,8H2,1H3,(H3,16,17,18,19)
• InChIKey: JNCNZMOZLKVXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(2-fluorophenyl)propyl]-2-methylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[3-(2-fluorophenyl)propyl]-2-methylpyrimidine-4,6-diamine
• Synonyms: N-[3-(2-fluorophenyl)propyl]-2-methylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75979084
• LogD (pH = 7.4): 2.071825
• Log P: 3.1507232
• Molar Refractivity: 77.0529 cm^3
• Polarizability: 27.280249 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.32
• LOG S: -2.88
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 5