4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 693169
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(c3nc(cnc3C)C)CC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C18H25N5O2S/c1-14-12-20-15(2)18(21-14)23-10-8-22(9-11-23)13-16-4-6-17(7-5-16)26(24,25)19-3/h4-7,12,19H,8-11,13H2,1-3H3
• InChIKey: IUPJREQUGDQHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15561022
• LogD (pH = 7.4): 0.8498056
• Log P: 0.9044422
• 摩尔折射率: 103.3866 cm^3
• 极化性: 39.924316 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.19
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4