4-[4-(ethanesulfonyl)piperazin-1-yl]-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 668883
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1c(nc(cc1N1CCN(S(=O)(=O)CC)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C16H27N5O2S/c1-3-14-13-15(18-16(17-14)20-7-5-6-8-20)19-9-11-21(12-10-19)24(22,23)4-2/h13H,3-12H2,1-2H3
• InChIKey: XQBRGQGWQJXFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-6-ethyl-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-ethyl-6-[4-(ethylsulfonyl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2031117
• LogD (pH = 7.4): 1.5296731
• Log P: 1.8548201
• 摩尔折射率: 97.3931 cm^3
• 极化性: 36.725777 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.58
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4