1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 401762
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: N1(C(=O)Cc2sccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1cccs1)C
• InChI: InChI=1S/C16H19N3OS/c1-11(2)6-15-17-8-12-9-19(10-14(12)18-15)16(20)7-13-4-3-5-21-13/h3-5,8,11H,6-7,9-10H2,1-2H3
• InChIKey: GQSMOLPFVKLOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: 2-isobutyl-6-(2-thienylacetyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.810766
• LogD (pH = 7.4): 2.8108325
• Log P: 2.8108335
• Molar Refractivity: 83.5813 cm^3
• Polarizability: 31.9183 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -2.83
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4