5-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 634826
• Molecular Formular: C18H23FN4
• Molecular Mass: 314.4004232
• Monoisotopic Mass: 314.19067498
• SMILES: N1(CC(c2c(F)cccc2)CC1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C18H23FN4/c1-2-8-20-18-21-10-14(11-22-18)12-23-9-7-15(13-23)16-5-3-4-6-17(16)19/h3-6,10-11,15H,2,7-9,12-13H2,1H3,(H,20,21,22)
• InChIKey: WSEOCGSSAFDXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5008638
• LogD (pH = 7.4): 2.273328
• Log P: 3.069303
• Molar Refractivity: 93.0014 cm^3
• Polarizability: 34.37156 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -2.77
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6