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

• ChemBase ID: 624194
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c12c(c(nc(n1)CCC)N[C@H](C(=O)OC)c1ccccc1)cnn2C
• Canonical SMILES: CCCc1nc(N[C@@H](c2ccccc2)C(=O)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21N5O2/c1-4-8-14-20-16(13-11-19-23(2)17(13)21-14)22-15(18(24)25-3)12-9-6-5-7-10-12/h5-7,9-11,15H,4,8H2,1-3H3,(H,20,21,22)/t15-/m0/s1
• InChIKey: DJMPDPRQXKWHLC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-phenylacetate
• Synonyms: methyl (2S)-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino](phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.254652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1092777
• LogD (pH = 7.4): 3.109458
• Log P: 3.1094604
• Molar Refractivity: 107.4772 cm^3
• Polarizability: 36.415966 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.05
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7