2-ethyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 854161
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)CC)C1CNCCC1
• Canonical SMILES: CCc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C12H19N3O2S/c1-3-11-14-8-10(18(2,16)17)12(15-11)9-5-4-6-13-7-9/h8-9,13H,3-7H2,1-2H3
• InChIKey: GFOKHUTZSIHRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 2-ethyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• 别名: 2-ethyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.558167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7971141
• LogD (pH = 7.4): -1.4272064
• Log P: 0.42321876
• 摩尔折射率: 70.8463 cm^3
• 极化性: 28.078411 Å^3
• 极化表面积: 71.95 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: -0.41
• LOG S: 0.19
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3