1-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidin-4-ol

• ChemBase编号: 588770
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCN1CCC(CC1)O)CC
• Canonical SMILES: CCc1cc(NCCN2CCC(CC2)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H27N5O/c1-4-14-11-16(22-17(19-14)12(2)13(3)20-22)18-7-10-21-8-5-15(23)6-9-21/h11,15,18,23H,4-10H2,1-3H3
• InChIKey: UFKGUKMZFTZZGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidin-4-ol
• IUPAC传统名: 1-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperidin-4-ol
• 别名: 1-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.587092
• LogD (pH = 7.4): 0.18708436
• Log P: 1.0284435
• 摩尔折射率: 103.8152 cm^3
• 极化性: 34.957966 Å^3
• 极化表面积: 65.69 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: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.08
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 5