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

• ChemBase ID: 523552
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCN1CCCCCC1=O)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)10-17-20-11-15-12-23(13-16(15)21-17)19(25)7-9-22-8-5-3-4-6-18(22)24/h11,14H,3-10,12-13H2,1-2H3
• InChIKey: MCVIRTRJEYFMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5093006
• LogD (pH = 7.4): 1.5093673
• Log P: 1.5093682
• Molar Refractivity: 96.4664 cm^3
• Polarizability: 37.049236 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.08
• LOG S: -2.63
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5