N-(2,3-dihydro-1H-inden-4-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase ID: 512999
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C(=O)Nc2c3c(ccc2)CCC3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Nc1cccc2c1CCC2)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)9-19-21-10-15-11-24(12-18(15)22-19)20(25)23-17-8-4-6-14-5-3-7-16(14)17/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,23,25)
• InChIKey: FXXSFTBWQJAFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-4-yl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-4-yl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.439948
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0545473
• LogD (pH = 7.4): 4.0546136
• Log P: 4.054615
• Molar Refractivity: 99.9825 cm^3
• Polarizability: 37.181927 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.84
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3