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

• ChemBase编号: 773134
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)N1CCCCCCC1)C)C)CC=C
• Canonical SMILES: C=CCS(=O)(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C17H28N4O2S/c1-4-12-24(22,23)20-15(3)16-13-18-17(19-14(16)2)21-10-8-6-5-7-9-11-21/h4,13,15,20H,1,5-12H2,2-3H3
• InChIKey: DJRDJUGHEBVPMU-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}prop-2-ene-1-sulfonamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}prop-2-ene-1-sulfonamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-2-propene-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.955257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4385264
• LogD (pH = 7.4): 2.4468906
• Log P: 2.4471068
• 摩尔折射率: 98.2559 cm^3
• 极化性: 37.88611 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.33
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5