7-(1-benzofuran-2-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 361949
• Molecular Formular: C15H13N3O4S
• Molecular Mass: 331.34642
• Monoisotopic Mass: 331.06267691
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: O=c1[nH]cnc2c1CCN(C2)S(=O)(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C15H13N3O4S/c19-15-11-5-6-18(8-12(11)16-9-17-15)23(20,21)14-7-10-3-1-2-4-13(10)22-14/h1-4,7,9H,5-6,8H2,(H,16,17,19)
• InChIKey: HKVOCWHDDOEIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzofuran-2-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(1-benzofuran-2-sulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(1-benzofuran-2-ylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.36462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31296232
• LogD (pH = 7.4): 0.30886865
• Log P: 0.31301787
• Molar Refractivity: 82.6899 cm^3
• Polarizability: 33.160362 Å^3
• Polar Surface Area: 91.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.64
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 1