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

• ChemBase ID: 497321
• Molecular Formular: C17H16FN5S
• Molecular Mass: 341.4058432
• Monoisotopic Mass: 341.11104476
• SMILES: n1(ncc(c1)c1nc(ncc1)NC1CCSC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)c1ccnc(n1)NC1CSCC1
• InChI: InChI=1S/C17H16FN5S/c18-14-3-1-2-4-16(14)23-10-12(9-20-23)15-5-7-19-17(22-15)21-13-6-8-24-11-13/h1-5,7,9-10,13H,6,8,11H2,(H,19,21,22)
• InChIKey: LLUGHUDEMHEZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine
• Synonyms: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-3-thienyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0975838
• LogD (pH = 7.4): 3.099662
• Log P: 3.0996888
• Molar Refractivity: 95.9461 cm^3
• Polarizability: 37.06641 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.76
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4