2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 450141
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)NC(CCc1occc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CNC2)C1CCCC1)CCc1ccco1
• InChI: InChI=1S/C19H26N4O/c1-13(8-9-15-7-4-10-24-15)21-19-16-11-20-12-17(16)22-18(23-19)14-5-2-3-6-14/h4,7,10,13-14,20H,2-3,5-6,8-9,11-12H2,1H3,(H,21,22,23)
• InChIKey: IUIFUZWPYBWOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-cyclopentyl-N-[4-(furan-2-yl)butan-2-yl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-cyclopentyl-N-[3-(2-furyl)-1-methylpropyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.288542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5760249
• LogD (pH = 7.4): 3.1699398
• Log P: 3.4746401
• Molar Refractivity: 96.6679 cm^3
• Polarizability: 36.29696 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -3.29
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 6