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

• ChemBase编号: 580396
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)OC)Cc1nc[nH]c1)c1cnccc1
• Canonical SMILES: COC(=O)[C@@H](Nc1nc(nc2c1cnn2C)c1cccnc1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H18N8O2/c1-26-17-13(9-22-26)16(24-15(25-17)11-4-3-5-19-7-11)23-14(18(27)28-2)6-12-8-20-10-21-12/h3-5,7-10,14H,6H2,1-2H3,(H,20,21)(H,23,24,25)/t14-/m0/s1
• InChIKey: BPISOBPZJIQUQR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-(1H-imidazol-4-yl)-2-{[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanoate
• IUPAC传统名: methyl (2S)-3-(1H-imidazol-4-yl)-2-{[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanoate
• 别名: methyl N-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-L-histidinate

理论计算性质

JChem

• Acid pKa: 13.09134
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.058917213
• LogD (pH = 7.4): 0.7618075
• Log P: 0.81392515
• 摩尔折射率: 124.0111 cm^3
• 极化性: 39.02948 Å^3
• 极化表面积: 123.5 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: 7
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.81
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 7