N-(2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

• ChemBase编号: 528506
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(NCCC1CN(Cc2nc(ncc2)CC)CCC1)C
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)CCNS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O2S/c1-3-15-16-8-7-14(18-15)12-19-10-4-5-13(11-19)6-9-17-22(2,20)21/h7-8,13,17H,3-6,9-12H2,1-2H3
• InChIKey: MPVSEBLRSGSBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• 别名: N-(2-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.850298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66059536
• LogD (pH = 7.4): 0.72788435
• Log P: 0.8837161
• 摩尔折射率: 87.8397 cm^3
• 极化性: 34.838013 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.86
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6