3-[(pyridin-2-ylmethyl)sulfamoyl]-5-(pyrimidin-5-yl)benzoic acid

• ChemBase编号: 447244
• 分子式: C17H14N4O4S
• 平均质量: 370.38246
• 单一同位素质量: 370.07357595
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cncnc1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)c1cncnc1
• InChI: InChI=1S/C17H14N4O4S/c22-17(23)13-5-12(14-8-18-11-19-9-14)6-16(7-13)26(24,25)21-10-15-3-1-2-4-20-15/h1-9,11,21H,10H2,(H,22,23)
• InChIKey: VCHZEBOCCANCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(pyridin-2-ylmethyl)sulfamoyl]-5-(pyrimidin-5-yl)benzoic acid
• IUPAC传统名: 3-[(pyridin-2-ylmethyl)sulfamoyl]-5-(pyrimidin-5-yl)benzoic acid
• 别名: 3-{[(pyridin-2-ylmethyl)amino]sulfonyl}-5-pyrimidin-5-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.5267127
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0634419
• LogD (pH = 7.4): -2.5423987
• Log P: -0.055387635
• 摩尔折射率: 94.1028 cm^3
• 极化性: 37.64556 Å^3
• 极化表面积: 122.14 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: 7
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.39
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 5