({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}sulfamoyl)dimethylamine

• ChemBase编号: 572819
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)N1CCCCCCC1)C)C)N(C)C
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H29N5O2S/c1-13-15(14(2)19-24(22,23)20(3)4)12-17-16(18-13)21-10-8-6-5-7-9-11-21/h12,14,19H,5-11H2,1-4H3
• InChIKey: AYVIWNAPXAXQBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.207158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5463905
• LogD (pH = 7.4): 1.5547965
• Log P: 1.5549656
• 摩尔折射率: 97.5375 cm^3
• 极化性: 37.82272 Å^3
• 极化表面积: 78.43 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: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.74
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3