6-(4-ethylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 584893
• 分子式: C19H18N4OS2
• 平均质量: 382.50242
• 单一同位素质量: 382.09220322
• SMILES: n12c(nc(c2)c2ccc(cc2)CC)scc1C(=O)NCc1nc(sc1)C
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H18N4OS2/c1-3-13-4-6-14(7-5-13)16-9-23-17(11-26-19(23)22-16)18(24)20-8-15-10-25-12(2)21-15/h4-7,9-11H,3,8H2,1-2H3,(H,20,24)
• InChIKey: CMDSYNVZOCDYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.811168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3638067
• LogD (pH = 7.4): 3.3664033
• Log P: 3.3664365
• 摩尔折射率: 115.5109 cm^3
• 极化性: 40.337303 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.7
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4