2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylethane-1-sulfonamide

• ChemBase编号: 722368
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: S(=O)(=O)(CCNc1nc(C2CCCC2)ccn1)NC
• Canonical SMILES: CNS(=O)(=O)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C12H20N4O2S/c1-13-19(17,18)9-8-15-12-14-7-6-11(16-12)10-4-2-3-5-10/h6-7,10,13H,2-5,8-9H2,1H3,(H,14,15,16)
• InChIKey: GKKPOJSEMVLLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylethanesulfonamide
• 别名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.56723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.656808
• LogD (pH = 7.4): 0.6704902
• Log P: 0.6706942
• 摩尔折射率: 75.1732 cm^3
• 极化性: 28.960106 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 1.31
• LOG S: -2.39
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5