3-hydroxy-1-(2-methoxyethyl)-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one

• ChemBase编号: 564325
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c12n(ncc1CNCC1(C(=O)N(CCC1)CCOC)O)cccn2
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1cnn2c1nccc2
• InChI: InChI=1S/C16H23N5O3/c1-24-9-8-20-6-2-4-16(23,15(20)22)12-17-10-13-11-19-21-7-3-5-18-14(13)21/h3,5,7,11,17,23H,2,4,6,8-10,12H2,1H3
• InChIKey: STUUAMMCEWKTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-[({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• 极化性: 34.164227 Å^3
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.450752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.249173
• LogD (pH = 7.4): -1.5159435
• Log P: -0.71365154
• 摩尔折射率: 99.3086 cm^3

Provided by Chembridge

• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.86