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

• ChemBase ID: 841377
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: N1(C(=O)C(N2CCCC2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(N1CCCC1)C)C
• InChI: InChI=1S/C17H26N4O/c1-12(2)8-16-18-9-14-10-21(11-15(14)19-16)17(22)13(3)20-6-4-5-7-20/h9,12-13H,4-8,10-11H2,1-3H3
• InChIKey: QTDSLUKXIQPRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.8835515
• Molar Refractivity: 87.4334 cm^3
• Polarizability: 33.67149 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5310713
• LogD (pH = 7.4): 1.2342594

供应商提供(Chembridge)

• Log P: 1.4
• LOG S: -2.6
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0