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

• ChemBase ID: 382287
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: c12c(c(=O)[nH]c(n1)c1ncccc1)CCN(S(=O)(=O)CC)C2
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C14H16N4O3S/c1-2-22(20,21)18-8-6-10-12(9-18)16-13(17-14(10)19)11-5-3-4-7-15-11/h3-5,7H,2,6,8-9H2,1H3,(H,16,17,19)
• InChIKey: TWLHNVGRPRAIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.690994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4707476
• LogD (pH = 7.4): -0.4890286
• Log P: -0.4698744
• Molar Refractivity: 81.951 cm^3
• Polarizability: 31.612064 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.39
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 2