N-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-N-methylmethanesulfonamide

• ChemBase编号: 591283
• 分子式: C12H19N5O2S
• 平均质量: 297.37656
• 单一同位素质量: 297.12594587
• SMILES: n12c(nc(cc1NCCN(S(=O)(=O)C)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCN(S(=O)(=O)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C12H19N5O2S/c1-4-10-9-12(17-11(15-10)5-6-14-17)13-7-8-16(2)20(3,18)19/h5-6,9,13H,4,7-8H2,1-3H3
• InChIKey: OYSUCGRYNUPLDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-N-methylmethanesulfonamide
• 别名: N-{2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21252276
• LogD (pH = 7.4): -0.21247517
• Log P: -0.21247455
• 摩尔折射率: 88.3304 cm^3
• 极化性: 29.861965 Å^3
• 极化表面积: 79.6 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: 1
• Log P: 1.27
• LOG S: -2.45
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5