N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 522408
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c12n(c(cn1)CC(=O)NCCSc1sc(nn1)C)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H17N5OS2/c1-10-4-3-6-20-12(9-17-14(10)20)8-13(21)16-5-7-22-15-19-18-11(2)23-15/h3-4,6,9H,5,7-8H2,1-2H3,(H,16,21)
• InChIKey: KAIOPPBXMVTMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.755797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20575638
• LogD (pH = 7.4): 0.94876176
• Log P: 1.0000671
• 摩尔折射率: 95.1779 cm^3
• 极化性: 35.01295 Å^3
• 极化表面积: 72.18 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: 0.78
• LOG S: -2.4
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6