6-(cyclopent-1-ene-1-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 500849
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N1(C(=O)C2=CCCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1=CCCC1)C
• InChI: InChI=1S/C16H21N3O/c1-11(2)7-15-17-8-13-9-19(10-14(13)18-15)16(20)12-5-3-4-6-12/h5,8,11H,3-4,6-7,9-10H2,1-2H3
• InChIKey: XJTIIOZTQMJAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopent-1-ene-1-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-(cyclopent-1-ene-1-carbonyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 6-(cyclopent-1-en-1-ylcarbonyl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.506275
• LogD (pH = 7.4): 2.5063424
• Log P: 2.5063431
• Molar Refractivity: 79.4466 cm^3
• Polarizability: 30.06116 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: -2.21
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3