2-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 479922
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c12nc(cn1CCS2)CNCc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H18N4OS/c1-11-2-3-15-14(6-11)16(22)7-12(19-15)8-18-9-13-10-21-4-5-23-17(21)20-13/h2-3,6-7,10,18H,4-5,8-9H2,1H3,(H,19,22)
• InChIKey: XSRAQNNZKAKDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]-6-methylquinolin-4-ol
• 别名: 2-{[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.244317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7971632
• LogD (pH = 7.4): 2.7270062
• Log P: 2.772985
• 摩尔折射率: 92.1355 cm^3
• 极化性: 36.869896 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.44
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4