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

• ChemBase编号: 624194
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-phenylacetate
• 别名: methyl (2S)-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 17.254652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1092777
• LogD (pH = 7.4): 3.109458
• Log P: 3.1094604
• 摩尔折射率: 107.4772 cm^3
• 极化性: 36.415966 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.05
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7