2-amino-4-ethyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 863743
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(C(=O)NC(c2nc(no2)c2cnccc2)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)NC(c1onc(n1)c1cccnc1)C)N
• InChI: InChI=1S/C15H16N6O2S/c1-3-10-11(24-15(16)19-10)13(22)18-8(2)14-20-12(21-23-14)9-5-4-6-17-7-9/h4-8H,3H2,1-2H3,(H2,16,19)(H,18,22)
• InChIKey: HBSQPMNBEZINSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048204
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8519008
• LogD (pH = 7.4): 1.8596665
• Log P: 1.8597662
• 摩尔折射率: 100.7215 cm^3
• 极化性: 33.54618 Å^3
• 极化表面积: 119.82 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.98
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 5