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

• ChemBase ID: 575509
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(Cc2c(nc(nc2)CC(C)C)C1)C(=O)CCCCc1ccccc1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCCCc1ccccc1)C
• InChI: InChI=1S/C21H27N3O/c1-16(2)12-20-22-13-18-14-24(15-19(18)23-20)21(25)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,13,16H,6-7,10-12,14-15H2,1-2H3
• InChIKey: RABPATDOPNNDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.160386
• LogD (pH = 7.4): 4.160453
• Log P: 4.160454
• Molar Refractivity: 100.4944 cm^3
• Polarizability: 38.716366 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -4.51
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 7