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

• ChemBase编号: 468205
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCN1CC(=O)NCC1)CC
• Canonical SMILES: CCc1cc(NCCCN2CCNC(=O)C2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H26N6O/c1-4-14-10-15(23-17(20-14)12(2)13(3)21-23)18-6-5-8-22-9-7-19-16(24)11-22/h10,18H,4-9,11H2,1-3H3,(H,19,24)
• InChIKey: DQTOQHVCYRDESE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4602711
• LogD (pH = 7.4): 0.4518202
• Log P: 0.4935354
• 摩尔折射率: 105.7908 cm^3
• 极化性: 35.555347 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.38
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6