2-{6-[4-(ethanesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 706908
• 分子式: C13H23N5O2S
• 平均质量: 313.41902
• 单一同位素质量: 313.157246
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)CCN)C)CC1)CC
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C13H23N5O2S/c1-3-21(19,20)18-8-6-17(7-9-18)13-10-12(4-5-14)15-11(2)16-13/h10H,3-9,14H2,1-2H3
• InChIKey: MARLDAANGFBVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(ethanesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[4-(ethanesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[4-(ethylsulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2449002
• LogD (pH = 7.4): -2.0409708
• Log P: 0.09847638
• 摩尔折射率: 83.5341 cm^3
• 极化性: 32.243504 Å^3
• 极化表面积: 92.42 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -1.22
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4