7-(ethanesulfonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 712827
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: c12c(c(=O)[nH]c(n1)c1ccccc1)CCN(S(=O)(=O)CC)C2
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C15H17N3O3S/c1-2-22(20,21)18-9-8-12-13(10-18)16-14(17-15(12)19)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17,19)
• InChIKey: JQPILQYMQIDUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(ethanesulfonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(ethanesulfonyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(ethylsulfonyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.005597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3618258
• LogD (pH = 7.4): 0.3525361
• Log P: 0.3619477
• Molar Refractivity: 84.4799 cm^3
• Polarizability: 32.47039 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.31
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 2