9-hydroxy-4-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 614637
• Molecular Formular: C15H15N5O3S
• Molecular Mass: 345.3763
• Monoisotopic Mass: 345.08956037
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H15N5O3S/c1-8(2)12-11(24-19-18-12)7-17-14(22)9-6-16-13-10(21)4-3-5-20(13)15(9)23/h3-6,8,21H,7H2,1-2H3,(H,17,22)
• InChIKey: XYQFLLSMWSNFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-4-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 9-hydroxy-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: 9-hydroxy-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834371
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1155592
• LogD (pH = 7.4): 1.1000786
• Log P: 1.1157609
• Molar Refractivity: 90.1773 cm^3
• Polarizability: 32.82814 Å^3
• Polar Surface Area: 107.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.65
• LOG S: -2.27
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 4