2-ethoxy-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 568877
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: N1(Cc2c(nc(nc2)c2ccccc2)C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C16H17N3O2/c1-2-21-11-15(20)19-9-13-8-17-16(18-14(13)10-19)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3
• InChIKey: YKNFTDMCVDVOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• Synonyms: 6-(ethoxyacetyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.720325
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6800152
• LogD (pH = 7.4): 1.6800324
• Log P: 1.6800326
• Molar Refractivity: 90.1817 cm^3
• Polarizability: 31.026014 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -2.71
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4