3-[(4-methylpiperazin-1-yl)sulfonyl]-5-(pyrimidin-5-yl)benzoic acid

• ChemBase编号: 833735
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cncnc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1cncnc1)C(=O)O
• InChI: InChI=1S/C16H18N4O4S/c1-19-2-4-20(5-3-19)25(23,24)15-7-12(6-13(8-15)16(21)22)14-9-17-11-18-10-14/h6-11H,2-5H2,1H3,(H,21,22)
• InChIKey: YTNRQSQMSQXKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-(pyrimidin-5-yl)benzoic acid
• IUPAC传统名: 3-(4-methylpiperazin-1-ylsulfonyl)-5-(pyrimidin-5-yl)benzoic acid
• 别名: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-pyrimidin-5-ylbenzoic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.5625303
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0598183
• LogD (pH = 7.4): -3.0230742
• Log P: -1.9962285
• 摩尔折射率: 93.1161 cm^3
• 极化性: 37.120132 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.84
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3