[1-(4-fluorophenyl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 402489
• Molecular Formular: C21H22FN3
• Molecular Mass: 335.4178832
• Monoisotopic Mass: 335.17977594
• SMILES: c1(ncc(cn1)CNC(c1ccc(cc1)F)CC)c1cc(ccc1)C
• Canonical SMILES: CCC(c1ccc(cc1)F)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H22FN3/c1-3-20(17-7-9-19(22)10-8-17)23-12-16-13-24-21(25-14-16)18-6-4-5-15(2)11-18/h4-11,13-14,20,23H,3,12H2,1-2H3
• InChIKey: JZZIOSHUBLGTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [1-(4-fluorophenyl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 1-(4-fluorophenyl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.381975
• LogD (pH = 7.4): 4.105634
• Log P: 5.1984096
• Molar Refractivity: 110.1944 cm^3
• Polarizability: 38.73064 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -3.88
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 6