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

• ChemBase编号: 356768
• 分子式: C12H21N5O2S
• 平均质量: 299.39244
• 单一同位素质量: 299.14159594
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)CN)C)CC1)CC
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C12H21N5O2S/c1-3-20(18,19)17-6-4-16(5-7-17)12-8-11(9-13)14-10(2)15-12/h8H,3-7,9,13H2,1-2H3
• InChIKey: UIQKQBVPVQHEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8701172
• LogD (pH = 7.4): -1.1869035
• Log P: -0.09230398
• 摩尔折射率: 78.8347 cm^3
• 极化性: 30.484125 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -0.81
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3