1-[(3-fluorophenyl)methyl]-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase ID: 738136
• Molecular Formular: C17H15FN4OS
• Molecular Mass: 342.3906032
• Monoisotopic Mass: 342.09506034
• SMILES: c1(N2CC(=O)N(Cc3cc(F)ccc3)CC2)c2c(ncn1)scc2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)c1ncnc2c1ccs2
• InChI: InChI=1S/C17H15FN4OS/c18-13-3-1-2-12(8-13)9-21-5-6-22(10-15(21)23)16-14-4-7-24-17(14)20-11-19-16/h1-4,7-8,11H,5-6,9-10H2
• InChIKey: WVKJJOCXSPUHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one
• Synonyms: 1-(3-fluorobenzyl)-4-thieno[2,3-d]pyrimidin-4-yl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.46352
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8002706
• LogD (pH = 7.4): 2.8096457
• Log P: 2.8097665
• Molar Refractivity: 91.3173 cm^3
• Polarizability: 34.16643 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -4.0
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3