2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 776329
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: n1c(scc1CC(=O)NCCNc1ncccc1C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C15H20N4OS2/c1-3-21-15-19-12(10-22-15)9-13(20)16-7-8-18-14-11(2)5-4-6-17-14/h4-6,10H,3,7-9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: DDQSBYYSNBRZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.940599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5497073
• LogD (pH = 7.4): 2.632102
• Log P: 2.8025732
• 摩尔折射率: 93.4315 cm^3
• 极化性: 35.053772 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.84
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8