6-(2,5-dimethylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 773701
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n12c(nc(c2)c2c(ccc(c2)C)C)scc1C(=O)NCCc1ncc[nH]1
• Canonical SMILES: Cc1ccc(c(c1)c1cn2c(n1)scc2C(=O)NCCc1ncc[nH]1)C
• InChI: InChI=1S/C19H19N5OS/c1-12-3-4-13(2)14(9-12)15-10-24-16(11-26-19(24)23-15)18(25)22-6-5-17-20-7-8-21-17/h3-4,7-11H,5-6H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: JFVZSGSZWIIWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.943449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9719214
• LogD (pH = 7.4): 2.7133825
• Log P: 2.763669
• 摩尔折射率: 113.8054 cm^3
• 极化性: 39.38057 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.75
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5