5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 843809
• Molecular Formular: C17H19FN4OS
• Molecular Mass: 346.4223632
• Monoisotopic Mass: 346.12636047
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H19FN4OS/c1-24-17-19-10-14(11-20-17)16(23)22-7-5-21(6-8-22)12-13-3-2-4-15(18)9-13/h2-4,9-11H,5-8,12H2,1H3
• InChIKey: MLEPFOYILLVUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.81
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.27

JChem

• Molar Refractivity: 95.1781 cm^3
• Polarizability: 35.567627 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7575154
• LogD (pH = 7.4): 2.3524466
• Log P: 2.3690257