methyl (2S,4R)-4-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pyrrolidine-2-carboxylate

• ChemBase编号: 358284
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1C[C@H](NC1)C(=O)OC)C(C)(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@@H](C1)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H24N6O2/c1-16(2,3)15-20-12(10-8-18-22(4)13(10)21-15)19-9-6-11(17-7-9)14(23)24-5/h8-9,11,17H,6-7H2,1-5H3,(H,19,20,21)/t9-,11+/m1/s1
• InChIKey: XUVFEXLOQQLMMW-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 17.661062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.562635
• LogD (pH = 7.4): 1.5863643
• Log P: 1.6431078
• 摩尔折射率: 102.6301 cm^3
• 极化性: 35.01047 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.29
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5