2-(ethylamino)-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 452646
• 分子式: C12H17N5OS2
• 平均质量: 311.42628
• 单一同位素质量: 311.08745219
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1snnc1C)C)C
• InChI: InChI=1S/C12H17N5OS2/c1-5-13-12-14-8(3)10(19-12)11(18)17(4)6-9-7(2)15-16-20-9/h5-6H2,1-4H3,(H,13,14)
• InChIKey: ATVIVJNWZVHGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3409395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2845144
• LogD (pH = 7.4): 1.2846947
• Log P: 1.284697
• 摩尔折射率: 82.2157 cm^3
• 极化性: 29.627443 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.98
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5