2-amino-4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 604667
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C(C)C)c(nc(s1)N)C
• Canonical SMILES: CC(N(C(=O)c1sc(nc1C)N)Cc1noc(n1)C)C
• InChI: InChI=1S/C12H17N5O2S/c1-6(2)17(5-9-15-8(4)19-16-9)11(18)10-7(3)14-12(13)20-10/h6H,5H2,1-4H3,(H2,13,14)
• InChIKey: WAUOYNPLIXFWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-isopropyl-4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-isopropyl-4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8145275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0702761
• LogD (pH = 7.4): 1.0725642
• Log P: 1.0725935
• 摩尔折射率: 77.035 cm^3
• 极化性: 27.831387 Å^3
• 极化表面积: 98.14 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: 1
• Log P: 0.47
• LOG S: -2.46
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3