N-{5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide

• ChemBase编号: 374640
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(Nc1ncc(CN2CC(N(CC2)C)C)cn1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1C)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c1-14-12-22(9-8-21(14)2)13-15-10-18-17(19-11-15)20-25(23,24)16-6-4-3-5-7-16/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,18,19,20)
• InChIKey: YSRSBUDHOIBJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide
• IUPAC传统名: N-{5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide
• 别名: N-{5-[(3,4-dimethylpiperazin-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 6.879344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9943187
• LogD (pH = 7.4): 0.28250313
• Log P: 0.39235187
• 摩尔折射率: 98.5121 cm^3
• 极化性: 38.61977 Å^3
• 极化表面积: 78.43 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: 0.04
• LOG S: -0.86
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4