N1-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pentane-1,5-diamine

• ChemBase ID: 748438
• Molecular Formular: C18H21FN6
• Molecular Mass: 340.3979432
• Monoisotopic Mass: 340.18117292
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCCCCN)c1c(F)cccc1
• Canonical SMILES: NCCCCCNc1nccc(n1)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C18H21FN6/c19-15-6-2-3-7-17(15)25-13-14(12-23-25)16-8-11-22-18(24-16)21-10-5-1-4-9-20/h2-3,6-8,11-13H,1,4-5,9-10,20H2,(H,21,22,24)
• InChIKey: IIHIOWMLDFTMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pentane-1,5-diamine
• IUPAC Traditional name: N1-{4-[1-(2-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl}pentane-1,5-diamine
• Synonyms: N-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pentane-1,5-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.735388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33850557
• LogD (pH = 7.4): 0.08357688
• Log P: 2.687803
• Molar Refractivity: 98.2652 cm^3
• Polarizability: 38.10664 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.3
• LOG S: -3.49
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 8