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

• ChemBase编号: 483858
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)CCN)C)CC1)c1ccccc1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c1-14-19-15(7-8-18)13-17(20-14)21-9-11-22(12-10-21)25(23,24)16-5-3-2-4-6-16/h2-6,13H,7-12,18H2,1H3
• InChIKey: BCYHCHSFWBSYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[4-(phenylsulfonyl)piperazin-1-yl]pyrimidin-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): -1.7149401
• LogD (pH = 7.4): -0.51117307
• Log P: 1.6282709
• 摩尔折射率: 98.8107 cm^3
• 极化性: 38.087463 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: 0.75
• LOG S: -1.23
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4