1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(furan-2-yl)-3-phenylpropan-1-one

• ChemBase ID: 744519
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)CC(c2occc2)c2ccccc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-2-20-22-12-16-13-24(14-18(16)23-20)21(25)11-17(19-9-6-10-26-19)15-7-4-3-5-8-15/h3-10,12,17H,2,11,13-14H2,1H3
• InChIKey: TTYVCIHEHRELGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(furan-2-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(furan-2-yl)-3-phenylpropan-1-one
• Synonyms: 2-ethyl-6-[3-(2-furyl)-3-phenylpropanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.03943
• LogD (pH = 7.4): 3.0395086
• Log P: 3.0395098
• Molar Refractivity: 99.2543 cm^3
• Polarizability: 37.873203 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -3.79
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5