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

• ChemBase编号: 520141
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1C[C@H](NC1)C(=O)OC)c1ccncc1
• Canonical SMILES: COC(=O)[C@H]1NC[C@@H](C1)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H19N7O2/c1-24-16-12(9-20-24)15(21-11-7-13(19-8-11)17(25)26-2)22-14(23-16)10-3-5-18-6-4-10/h3-6,9,11,13,19H,7-8H2,1-2H3,(H,21,22,23)/t11-,13+/m1/s1
• InChIKey: IQVNUYADRZPMCH-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.486942
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.60226536
• LogD (pH = 7.4): 0.420783
• Log P: 0.47713467
• 摩尔折射率: 117.5575 cm^3
• 极化性: 37.092342 Å^3
• 极化表面积: 106.85 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: 7
• 质子供体: 2
• Log P: -0.82
• LOG S: -1.38
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 5