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

• ChemBase编号: 477190
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)OC)Cc1nc[nH]c1)C(C)C
• Canonical SMILES: COC(=O)[C@@H](Nc1nc(nc2c1cnn2C)C(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C16H21N7O2/c1-9(2)13-21-14(11-7-19-23(3)15(11)22-13)20-12(16(24)25-4)5-10-6-17-8-18-10/h6-9,12H,5H2,1-4H3,(H,17,18)(H,20,21,22)/t12-/m0/s1
• InChIKey: CVNRPKUBUDGEOT-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.091341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.52528954
• LogD (pH = 7.4): 1.3379703
• Log P: 1.3899841
• 摩尔折射率: 104.5827 cm^3
• 极化性: 35.114056 Å^3
• 极化表面积: 110.61 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.17
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 7