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

• ChemBase ID: 425454
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 337.157246
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)OC)CCSC)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C15H23N5O2S/c1-9(2)12-18-13(10-8-16-20(3)14(10)19-12)17-11(6-7-23-5)15(21)22-4/h8-9,11H,6-7H2,1-5H3,(H,17,18,19)/t11-/m0/s1
• InChIKey: WPFISHQASOKTDL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-L-methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.934883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4647765
• LogD (pH = 7.4): 2.4647849
• Log P: 2.4647849
• Molar Refractivity: 104.6754 cm^3
• Polarizability: 35.428177 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.44
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8