methyl 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidine-3-carboxylate

• ChemBase编号: 694855
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(n(nc2C)C)ncnc1N1CC(C(=O)OC)(CC1)c1ccccc1
• Canonical SMILES: COC(=O)C1(CCN(C1)c1ncnc2c1c(C)nn2C)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-15-16(23(2)22-13)20-12-21-17(15)24-10-9-19(11-24,18(25)26-3)14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3
• InChIKey: ICPNXKZNDKXLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidine-3-carboxylate
• IUPAC传统名: methyl 1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-3-phenylpyrrolidine-3-carboxylate
• 别名: methyl 1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-phenyl-3-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6031487
• LogD (pH = 7.4): 2.2946806
• Log P: 2.3179688
• 摩尔折射率: 110.2316 cm^3
• 极化性: 37.53256 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4