6-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methylquinolin-2-amine

• ChemBase编号: 748755
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c12nc(cn1CCS2)CNc1nc2c(c(c1)C)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H20N4S/c1-3-13-4-5-16-15(9-13)12(2)8-17(21-16)19-10-14-11-22-6-7-23-18(22)20-14/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,21)
• InChIKey: KPCUBDSJQNOGFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.73121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.176691
• LogD (pH = 7.4): 4.356017
• Log P: 4.4619555
• 摩尔折射率: 97.5783 cm^3
• 极化性: 37.656204 Å^3
• 极化表面积: 42.74 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: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.94
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4