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

• ChemBase ID: 390622
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(Cc2c(nc(nc2)C(C)(C)C)C1)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H24N4O2/c1-11(21)17-7-5-6-14(22)20-9-12-8-18-15(16(2,3)4)19-13(12)10-20/h8H,5-7,9-10H2,1-4H3,(H,17,21)
• InChIKey: VFDQBGLQELFPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92492175
• LogD (pH = 7.4): 0.9249574
• Log P: 0.9249579
• Molar Refractivity: 84.1533 cm^3
• Polarizability: 32.259533 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.16
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5