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

• ChemBase编号: 688152
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCN1CC(=O)NCC1)CC
• Canonical SMILES: CCc1cc(NCCN2CCNC(=O)C2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H24N6O/c1-4-13-9-14(22-16(19-13)11(2)12(3)20-22)17-5-7-21-8-6-18-15(23)10-21/h9,17H,4-8,10H2,1-3H3,(H,18,23)
• InChIKey: GGOOBBWFMOPDJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.56852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.035982504
• LogD (pH = 7.4): 0.42304415
• Log P: 0.43357566
• 摩尔折射率: 100.9254 cm^3
• 极化性: 33.71772 Å^3
• 极化表面积: 74.56 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: 0.67
• LOG S: -2.08
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5