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

• ChemBase编号: 385964
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCN1C(=O)NCC1)CC
• Canonical SMILES: CCc1cc(NCCN2CCNC2=O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H22N6O/c1-4-12-9-13(16-5-7-20-8-6-17-15(20)22)21-14(18-12)10(2)11(3)19-21/h9,16H,4-8H2,1-3H3,(H,17,22)
• InChIKey: RWGHHZGOUIPDDD-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]imidazolidin-2-one
• IUPAC传统名: 1-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2-imidazolidinone

理论计算性质

JChem

• 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
• Acid pKa: 13.298853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6555622
• LogD (pH = 7.4): 0.65587926
• Log P: 0.6558838
• 摩尔折射率: 95.9665 cm^3
• 极化性: 31.500677 Å^3

Provided by Chembridge

• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.07