(2S)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-phenylpropanamide

• ChemBase ID: 639664
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)N)Cc1ccccc1)C1CCCC1
• Canonical SMILES: NC(=O)[C@@H](Nc1nc(nc2c1cnn2C)C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-26-20-15(12-22-26)19(24-18(25-20)14-9-5-6-10-14)23-16(17(21)27)11-13-7-3-2-4-8-13/h2-4,7-8,12,14,16H,5-6,9-11H2,1H3,(H2,21,27)(H,23,24,25)/t16-/m0/s1
• InChIKey: YLHMEOHKNJDZOG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-phenylpropanamide
• Synonyms: N-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-L-phenylalaninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.9
• LOG S: -4.61
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.9923317
• LogD (pH = 7.4): 2.9924283
• Log P: 2.9924297
• Molar Refractivity: 116.6586 cm^3
• Polarizability: 39.81682 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.371379
• H Acceptors: 5
• H Donor: 2