2-cyclopentyl-N-[(1S)-1-phenylethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 591521
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)N[C@H](c1ccccc1)C
• Canonical SMILES: C[C@@H](c1ccccc1)Nc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C19H24N4/c1-13(14-7-3-2-4-8-14)21-19-16-11-20-12-17(16)22-18(23-19)15-9-5-6-10-15/h2-4,7-8,13,15,20H,5-6,9-12H2,1H3,(H,21,22,23)/t13-/m0/s1
• InChIKey: TYYATXYOOAZABJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-[(1S)-1-phenylethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-cyclopentyl-N-[(1S)-1-phenylethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-cyclopentyl-N-[(1S)-1-phenylethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.531923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9734192
• LogD (pH = 7.4): 3.566581
• Log P: 3.8704448
• Molar Refractivity: 94.767 cm^3
• Polarizability: 35.839355 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -3.0
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4