1-(3-oxo-3-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propyl)azepan-2-one

• ChemBase ID: 376278
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)c1ccccc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H24N4O2/c26-19-9-5-2-6-11-24(19)12-10-20(27)25-14-17-13-22-21(23-18(17)15-25)16-7-3-1-4-8-16/h1,3-4,7-8,13H,2,5-6,9-12,14-15H2
• InChIKey: LTUWMMQMEAIXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-oxo-3-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propyl)azepan-2-one
• IUPAC Traditional name: 1-(3-oxo-3-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propyl)azepan-2-one
• Synonyms: 1-[3-oxo-3-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)propyl]azepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9755503
• LogD (pH = 7.4): 1.9755676
• Log P: 1.9755678
• Molar Refractivity: 113.4766 cm^3
• Polarizability: 40.022392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.59
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4