N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 320459
• 分子式: C14H19N5O3S2
• 平均质量: 369.46236
• 单一同位素质量: 369.09293149
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2sc(nn2)N)(C)C)cc(c1C)C)N
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)(C)C
• InChI: InChI=1S/C14H19N5O3S2/c1-7-5-9(6-10(8(7)2)24(16,21)22)11(20)17-14(3,4)12-18-19-13(15)23-12/h5-6H,1-4H3,(H2,15,19)(H,17,20)(H2,16,21,22)
• InChIKey: VUBSUKXPJMIAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.176315
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1099652
• LogD (pH = 7.4): 1.1093321
• Log P: 1.1099756
• 摩尔折射率: 94.9251 cm^3
• 极化性: 35.275913 Å^3
• 极化表面积: 141.06 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: 3
• Log P: 1.02
• LOG S: -2.77
• 极化表面积: 141.06 Å^2
• 可自由旋转的化学键: 4