N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbenzamide

• ChemBase编号: 550710
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2c(N3CCN(CC3)C)nccc2)cc1)N
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H23N5O3S/c1-22-9-11-23(12-10-22)17-15(3-2-8-20-17)13-21-18(24)14-4-6-16(7-5-14)27(19,25)26/h2-8H,9-13H2,1H3,(H,21,24)(H2,19,25,26)
• InChIKey: MFCXUUGVTAZJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbenzamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.950786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2854007
• LogD (pH = 7.4): 0.39983478
• Log P: 0.7100146
• 摩尔折射率: 105.4389 cm^3
• 极化性: 40.143593 Å^3
• 极化表面积: 108.63 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: 2
• Log P: 0.23
• LOG S: -3.55
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 5