N-cyclopentyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-oxobutanamide

• ChemBase ID: 494535
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)9-17-20-10-14-11-23(12-16(14)22-17)19(25)8-7-18(24)21-15-5-3-4-6-15/h10,13,15H,3-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: ITEUTDGIEROJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-oxobutanamide
• IUPAC Traditional name: N-cyclopentyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-oxobutanamide
• Synonyms: N-cyclopentyl-4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.020558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6087239
• LogD (pH = 7.4): 1.6087904
• Log P: 1.6087914
• Molar Refractivity: 95.9949 cm^3
• Polarizability: 37.049236 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.39
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6