methyl (2R)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(methylsulfanyl)propanoate

• ChemBase编号: 741454
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)OC)CSC)C1CCCC1
• Canonical SMILES: CSC[C@@H](C(=O)OC)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H23N5O2S/c1-21-15-11(8-17-21)14(18-12(9-24-3)16(22)23-2)19-13(20-15)10-6-4-5-7-10/h8,10,12H,4-7,9H2,1-3H3,(H,18,19,20)/t12-/m0/s1
• InChIKey: DINZEJAEGSIDIF-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.352812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6158257
• LogD (pH = 7.4): 2.6158338
• Log P: 2.6158338
• 摩尔折射率: 107.3638 cm^3
• 极化性: 36.54415 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.98
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7