dimethyl[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)sulfamoyl]amine

• ChemBase编号: 371433
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: S(=O)(=O)(NCc1c(N2CCN(c3ncccc3)CC2)nccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C17H24N6O2S/c1-21(2)26(24,25)20-14-15-6-5-9-19-17(15)23-12-10-22(11-13-23)16-7-3-4-8-18-16/h3-9,20H,10-14H2,1-2H3
• InChIKey: YQJKBJQMXNYYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)sulfamoyl]amine
• IUPAC传统名: dimethyl[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)sulfamoyl]amine
• 别名: N,N-dimethyl-N'-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 11.029389
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5385359
• LogD (pH = 7.4): 0.93929386
• Log P: 1.0040512
• 摩尔折射率: 103.4347 cm^3
• 极化性: 39.42033 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.24
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4