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

• ChemBase ID: 725046
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c12c(c(nc(n1)CCc1ccccc1)N[C@H](C(=O)N)C(C)C)cnn2C
• Canonical SMILES: CC([C@@H](C(=O)N)Nc1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C19H24N6O/c1-12(2)16(17(20)26)24-18-14-11-21-25(3)19(14)23-15(22-18)10-9-13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3,(H2,20,26)(H,22,23,24)/t16-/m0/s1
• InChIKey: GEMALRGLXAWWPJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}butanamide
• IUPAC Traditional name: (2S)-3-methyl-2-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}butanamide
• Synonyms: N~2~-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-L-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.446441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7626567
• LogD (pH = 7.4): 2.885055
• Log P: 2.886864
• Molar Refractivity: 113.7569 cm^3
• Polarizability: 38.6277 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.07
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7