3-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 531942
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: c12c(N3CCN(C4CS(=O)(=O)CC4)CC3)ncnc2oc(n1)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H19N5O3S/c1-10-17-12-13(15-9-16-14(12)22-10)19-5-3-18(4-6-19)11-2-7-23(20,21)8-11/h9,11H,2-8H2,1H3
• InChIKey: WTNZMMXQUNSBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 7-[4-(1,1-dioxidotetrahydro-3-thienyl)piperazin-1-yl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.198181
• LogD (pH = 7.4): -0.7920719
• Log P: -0.7834136
• Molar Refractivity: 85.1239 cm^3
• Polarizability: 33.343685 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.47
• LOG S: -0.52
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 2