2-{[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 395638
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12nc(cn1ncs2)C(NCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H17N5OS/c1-10-3-4-14-13(5-10)16(23)6-12(20-14)7-18-11(2)15-8-22-17(21-15)24-9-19-22/h3-6,8-9,11,18H,7H2,1-2H3,(H,20,23)
• InChIKey: UBESYOPDZIXDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)amino]methyl}-6-methylquinolin-4-ol

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.1090636
• LogD (pH = 7.4): 3.1091769
• Log P: 3.164738
• 摩尔折射率: 113.8626 cm^3
• 极化性: 36.714054 Å^3
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.244666
• 质子受体: 5