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

• ChemBase ID: 662445
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(Cc2c(nc(nc2)CC(C)C)C1)C(=O)CCCN1C(=O)CCC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCCN1CCCC1=O)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)9-16-19-10-14-11-22(12-15(14)20-16)18(24)6-4-8-21-7-3-5-17(21)23/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: YNQLTXRNZRLODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94312173
• LogD (pH = 7.4): 0.9431885
• Log P: 0.9431893
• Molar Refractivity: 92.0194 cm^3
• Polarizability: 35.211967 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.17
• LOG S: -3.06
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6