2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 572137
• 分子式: C12H17N5OS3
• 平均质量: 343.49128
• 单一同位素质量: 343.05952319
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C12H17N5OS3/c1-7(2)10-14-8(5-19-10)4-17(3)9(18)6-20-12-16-15-11(13)21-12/h5,7H,4,6H2,1-3H3,(H2,13,15)
• InChIKey: LVHGRFDYJALVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.450417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5538706
• LogD (pH = 7.4): 1.5544591
• Log P: 1.5544667
• 摩尔折射率: 88.5838 cm^3
• 极化性: 32.961952 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.29
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 6