2-(azepan-1-yl)-1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 614980
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: N1(C(=O)CN2CCCCCC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CN1CCCCCC1
• InChI: InChI=1S/C18H28N4O/c1-18(2,3)17-19-10-14-11-22(12-15(14)20-17)16(23)13-21-8-6-4-5-7-9-21/h10H,4-9,11-13H2,1-3H3
• InChIKey: KJMHMUICWXRKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.22
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.0

JChem

• Molar Refractivity: 92.0674 cm^3
• Polarizability: 35.51214 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12560749
• LogD (pH = 7.4): 1.8999664
• Log P: 2.5979397