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

• ChemBase编号: 700471
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCN1C(=O)CCC1)CC
• Canonical SMILES: CCc1cc(NCCN2CCCC2=O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H23N5O/c1-4-13-10-14(17-7-9-20-8-5-6-15(20)22)21-16(18-13)11(2)12(3)19-21/h10,17H,4-9H2,1-3H3
• InChIKey: ZYIDOQAOBBSIMD-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]pyrrolidin-2-one
• IUPAC传统名: 1-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1639595
• LogD (pH = 7.4): 1.1642771
• Log P: 1.1642811
• 摩尔折射率: 97.2574 cm^3
• 极化性: 32.18877 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.08
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5