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

• ChemBase编号: 333354
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c12n(ncc1CNCC1(C(=O)N(CCC3CCCCC3)CCC1)O)cccn2
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cnn2c1nccc2)CCC1CCCCC1
• InChI: InChI=1S/C21H31N5O2/c27-20-21(28,9-4-11-25(20)13-8-17-6-2-1-3-7-17)16-22-14-18-15-24-26-12-5-10-23-19(18)26/h5,10,12,15,17,22,28H,1-4,6-9,11,13-14,16H2
• InChIKey: KPJWRPTWMKOQIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7212997
• LogD (pH = 7.4): 1.0119299
• Log P: 1.8142221
• 摩尔折射率: 118.6881 cm^3
• 极化性: 41.909893 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.451414

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.58
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7