2-(ethylsulfanyl)-5-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 828018
• 分子式: C15H25N5O2S2
• 平均质量: 371.5213
• 单一同位素质量: 371.14496707
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)SCC)CC1)N1CCCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H25N5O2S2/c1-2-23-15-16-11-14(12-17-15)13-18-7-9-20(10-8-18)24(21,22)19-5-3-4-6-19/h11-12H,2-10,13H2,1H3
• InChIKey: KENKLHQKPXHYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(ethylthio)-5-{[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41496176
• LogD (pH = 7.4): 0.5158626
• Log P: 0.5173133
• 摩尔折射率: 98.7991 cm^3
• 极化性: 38.80129 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -1.8
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4