6-(2,5-dimethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 331110
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n12c(C(=O)N(Cc3nc(c[nH]3)C)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C20H21N5OS/c1-12-5-6-13(2)15(7-12)16-9-25-17(11-27-20(25)23-16)19(26)24(4)10-18-21-8-14(3)22-18/h5-9,11H,10H2,1-4H3,(H,21,22)
• InChIKey: ZMCMKCBXGNRIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.99927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2518413
• LogD (pH = 7.4): 2.8624787
• Log P: 2.8817024
• 摩尔折射率: 118.5942 cm^3
• 极化性: 41.144478 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.98
• LOG S: -6.33
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4