N-(1-benzothiophen-5-ylmethyl)-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 418766
• Molecular Formular: C18H13N3O3S
• Molecular Mass: 351.37912
• Monoisotopic Mass: 351.06776229
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H13N3O3S/c22-14-2-1-6-21-16(14)19-10-13(18(21)24)17(23)20-9-11-3-4-15-12(8-11)5-7-25-15/h1-8,10,22H,9H2,(H,20,23)
• InChIKey: BGXSOEBBPLPUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.354262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8956556
• LogD (pH = 7.4): 1.8909192
• Log P: 1.8957164
• Molar Refractivity: 95.6424 cm^3
• Polarizability: 36.490555 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -4.24
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 3