N-[3-(2-fluorophenyl)propyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 788122
• Molecular Formular: C17H18FN5
• Molecular Mass: 311.3567232
• Monoisotopic Mass: 311.15462382
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCCc1c(F)cccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCCCc1ccccc1F
• InChI: InChI=1S/C17H18FN5/c1-23-12-14(11-21-23)16-8-10-20-17(22-16)19-9-4-6-13-5-2-3-7-15(13)18/h2-3,5,7-8,10-12H,4,6,9H2,1H3,(H,19,20,22)
• InChIKey: IGNYPHCAJXOINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-fluorophenyl)propyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[3-(2-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[3-(2-fluorophenyl)propyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7219515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.260162
• LogD (pH = 7.4): 3.262609
• Log P: 3.2626402
• Molar Refractivity: 100.7147 cm^3
• Polarizability: 33.895634 Å^3
• Polar Surface Area: 55.63 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: 3.54
• LOG S: -4.49
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6