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

• ChemBase ID: 486716
• Molecular Formular: C18H14FN5S
• Molecular Mass: 351.4006632
• Monoisotopic Mass: 351.09539469
• SMILES: n1(ncc(c1)c1nc(ncc1)NCc1cscc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)c1ccnc(n1)NCc1ccsc1
• InChI: InChI=1S/C18H14FN5S/c19-15-3-1-2-4-17(15)24-11-14(10-22-24)16-5-7-20-18(23-16)21-9-13-6-8-25-12-13/h1-8,10-12H,9H2,(H,20,21,23)
• InChIKey: BKCROWPBCDJTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(thiophen-3-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiophen-3-ylmethyl)pyrimidin-2-amine
• Synonyms: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(3-thienylmethyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.493006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9657304
• LogD (pH = 7.4): 3.9677844
• Log P: 3.9678109
• Molar Refractivity: 97.9228 cm^3
• Polarizability: 37.448498 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.16
• LOG S: -5.32
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5