N-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}acetamide

• ChemBase ID: 337373
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(C(=O)CNC(=O)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CNC(=O)C)C
• InChI: InChI=1S/C14H20N4O2/c1-9(2)4-13-16-5-11-7-18(8-12(11)17-13)14(20)6-15-10(3)19/h5,9H,4,6-8H2,1-3H3,(H,15,19)
• InChIKey: HZLMTDQCJJUPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}acetamide
• Synonyms: N-[2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.358857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.061404552
• LogD (pH = 7.4): 0.061467025
• Log P: 0.06147224
• Molar Refractivity: 74.773 cm^3
• Polarizability: 28.590351 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.37
• LOG S: -2.21
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4