2-N-methyl-5-(4-methylbenzoyl)-1,3-thiazole-2,4-diamine

• ChemBase编号: 312452
• 分子式: C12H13N3OS
• 平均质量: 247.31612
• 单一同位素质量: 247.07793305
• SMILES: c1(c(nc(s1)NC)N)C(=O)c1ccc(cc1)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)c1ccc(cc1)C)N
• InChI: InChI=1S/C12H13N3OS/c1-7-3-5-8(6-4-7)9(16)10-11(13)15-12(14-2)17-10/h3-6H,13H2,1-2H3,(H,14,15)
• InChIKey: RSHMGWLEIDNTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-methyl-5-(4-methylbenzoyl)-1,3-thiazole-2,4-diamine
• IUPAC传统名: 2-N-methyl-5-(4-methylbenzoyl)-1,3-thiazole-2,4-diamine
• 别名: [4-amino-2-(methylamino)-1,3-thiazol-5-yl](4-methylphenyl)methanone

登记号

• CAS号: 674805-68-6
• MDL号: MFCD04060947

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3094378
• LogD (pH = 7.4): 3.3098075
• Log P: 3.309812
• 摩尔折射率: 71.3482 cm^3
• 极化性: 25.637514 Å^3
• 极化表面积: 68.01 Å^2