N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 506935
• 分子式: C20H20N4OS2
• 平均质量: 396.529
• 单一同位素质量: 396.10785328
• SMILES: n12c(nc(c2)c2ccc(cc2)C)scc1C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2n(c1)c(cs2)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C20H20N4OS2/c1-12-4-6-15(7-5-12)16-10-24-17(11-26-20(24)23-16)19(25)21-9-8-18-22-13(2)14(3)27-18/h4-7,10-11H,8-9H2,1-3H3,(H,21,25)
• InChIKey: OORFSJIAPCJQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.013545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8019257
• LogD (pH = 7.4): 3.8047059
• Log P: 3.8047414
• 摩尔折射率: 120.6656 cm^3
• 极化性: 42.0979 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: 4.51
• LOG S: -7.43
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5