3-[6-(dimethylamino)pyridin-3-yl]-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 522278
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(N(C)C)cc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C17H21N3O4S/c1-11(2)19-25(23,24)15-8-13(7-14(9-15)17(21)22)12-5-6-16(18-10-12)20(3)4/h5-11,19H,1-4H3,(H,21,22)
• InChIKey: JURWSSXJQJLJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(dimethylamino)pyridin-3-yl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[6-(dimethylamino)pyridin-3-yl]-5-(isopropylsulfamoyl)benzoic acid
• 别名: 3-[6-(dimethylamino)pyridin-3-yl]-5-[(isopropylamino)sulfonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6519835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6246396
• LogD (pH = 7.4): -0.55652016
• Log P: 0.705313
• 摩尔折射率: 97.2576 cm^3
• 极化性: 38.324627 Å^3
• 极化表面积: 99.6 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: 3.26
• LOG S: -4.63
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5