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

• ChemBase ID: 573803
• Molecular Formular: C16H15N3O3
• Molecular Mass: 297.3086
• Monoisotopic Mass: 297.11134136
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c3OCCc3ccc1)CC2
• Canonical SMILES: O=C(c1cccc2c1OCC2)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H15N3O3/c20-15-11-4-6-19(8-13(11)17-9-18-15)16(21)12-3-1-2-10-5-7-22-14(10)12/h1-3,9H,4-8H2,(H,17,18,20)
• InChIKey: WNFHZSOBQPUTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19137038
• LogD (pH = 7.4): 0.18728527
• Log P: 0.19143024
• Molar Refractivity: 81.2888 cm^3
• Polarizability: 29.884306 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.08
• LOG S: -2.75
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 1