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

• ChemBase ID: 484800
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C20H27N5/c1-3-16(17-10-13(2)8-9-22-17)23-20-15-11-21-12-18(15)24-19(25-20)14-6-4-5-7-14/h8-10,14,16,21H,3-7,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: WZLLKTDSAMEXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.371166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9937308
• LogD (pH = 7.4): 3.5991108
• Log P: 3.9028053
• Molar Refractivity: 101.7282 cm^3
• Polarizability: 38.53459 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -1.48
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5