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

• ChemBase ID: 468596
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)OC)[C@H](O)C)C1CCCC1
• Canonical SMILES: COC(=O)[C@H]([C@H](O)C)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H23N5O3/c1-9(22)12(16(23)24-3)18-14-11-8-17-21(2)15(11)20-13(19-14)10-6-4-5-7-10/h8-10,12,22H,4-7H2,1-3H3,(H,18,19,20)/t9-,12+/m1/s1
• InChIKey: OSBBQMOVIODXJE-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.647179
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.588627
• LogD (pH = 7.4): 1.5886352
• Log P: 1.5886353
• Molar Refractivity: 100.949 cm^3
• Polarizability: 34.12845 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.25
• LOG S: -2.7
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 6