N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 603804
• Molecular Formular: C15H17N3O5S
• Molecular Mass: 351.37758
• Monoisotopic Mass: 351.08889166
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc2n(c1=O)cccc2O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H17N3O5S/c1-2-17(10-5-7-24(22,23)9-10)14(20)11-8-16-13-12(19)4-3-6-18(13)15(11)21/h3-4,6,8,10,19H,2,5,7,9H2,1H3
• InChIKey: MTQRLUGDEYHTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.383392
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.344271
• LogD (pH = 7.4): -1.3487015
• Log P: -1.3442138
• Molar Refractivity: 87.886 cm^3
• Polarizability: 33.524628 Å^3
• Polar Surface Area: 107.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.71
• LOG S: -1.61
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 3