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

• ChemBase编号: 696337
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n12c(nc(cc1NCC1CS(=O)(=O)CC1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCC1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-13-9-18-20-16(15-5-3-2-4-6-15)10-17(22(18)21-13)19-11-14-7-8-25(23,24)12-14/h2-6,9-10,14,19H,7-8,11-12H2,1H3
• InChIKey: FUOGAPILAUYXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.76

JChem

• 摩尔折射率: 108.5246 cm^3
• 极化性: 38.88299 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2767942
• LogD (pH = 7.4): 1.2771157
• Log P: 1.2771198