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

• ChemBase ID: 760377
• Molecular Formular: C21H19FN6
• Molecular Mass: 374.4141632
• Monoisotopic Mass: 374.16552286
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NCCCc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCCCc1ccccn1
• InChI: InChI=1S/C21H19FN6/c22-17-6-8-19(9-7-17)28-15-16(14-26-28)20-10-13-25-21(27-20)24-12-3-5-18-4-1-2-11-23-18/h1-2,4,6-11,13-15H,3,5,12H2,(H,24,25,27)
• InChIKey: RRJLCKHFTOSAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.717556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2495365
• LogD (pH = 7.4): 3.5705156
• Log P: 3.5768423
• Molar Refractivity: 107.5923 cm^3
• Polarizability: 41.509445 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.05
• LOG S: -4.09
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7