N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 381416
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)N1CCCCCCC1)C)C)C
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O2S/c1-12-14(13(2)18-22(3,20)21)11-16-15(17-12)19-9-7-5-4-6-8-10-19/h11,13,18H,4-10H2,1-3H3
• InChIKey: BFOFKRFYWURUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}methanesulfonamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.957645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5550872
• LogD (pH = 7.4): 1.563452
• Log P: 1.5636679
• 摩尔折射率: 88.9694 cm^3
• 极化性: 34.45761 Å^3
• 极化表面积: 75.19 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: 2.33
• LOG S: -3.83
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3