6-cyclopentyl-1-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 317610
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1nccnc1)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)Cc1cnccn1
• InChI: InChI=1S/C18H23N7/c1-12(9-14-10-19-7-8-20-14)22-17-15-11-21-25(2)18(15)24-16(23-17)13-5-3-4-6-13/h7-8,10-13H,3-6,9H2,1-2H3,(H,22,23,24)
• InChIKey: JCQVLGQBDXKBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-1-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-1-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-1-methyl-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.449648
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1038706
• LogD (pH = 7.4): 2.104001
• Log P: 2.1040027
• Molar Refractivity: 108.5337 cm^3
• Polarizability: 36.73971 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -3.15
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5