N-[3-(2-fluorophenyl)propyl]pyrimidin-2-amine

• ChemBase ID: 606288
• Molecular Formular: C13H14FN3
• Molecular Mass: 231.2687632
• Monoisotopic Mass: 231.11717568
• SMILES: c1(ncccn1)NCCCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCCNc1ncccn1
• InChI: InChI=1S/C13H14FN3/c14-12-7-2-1-5-11(12)6-3-8-15-13-16-9-4-10-17-13/h1-2,4-5,7,9-10H,3,6,8H2,(H,15,16,17)
• InChIKey: ZZVWYPYMFAEWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-fluorophenyl)propyl]pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(2-fluorophenyl)propyl]pyrimidin-2-amine
• Synonyms: N-[3-(2-fluorophenyl)propyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8929615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7981856
• LogD (pH = 7.4): 2.80166
• Log P: 2.8017046
• Molar Refractivity: 67.0471 cm^3
• Polarizability: 24.376835 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -3.72
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5