3-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 402537
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCc1cc(NCC2CCS(=O)(=O)C2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H22N4O2S/c1-4-13-7-14(16-8-12-5-6-22(20,21)9-12)19-15(17-13)10(2)11(3)18-19/h7,12,16H,4-6,8-9H2,1-3H3
• InChIKey: QTFFOMIVLVNIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5890484
• LogD (pH = 7.4): 0.58936745
• Log P: 0.5893715
• 摩尔折射率: 98.02 cm^3
• 极化性: 33.334476 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.75
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 4