6-(2,5-dimethylphenyl)-N-ethyl-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 545331
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: n12c(C(=O)N(Cc3ncccc3)CC)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)Cc1ccccn1
• InChI: InChI=1S/C22H22N4OS/c1-4-25(12-17-7-5-6-10-23-17)21(27)20-14-28-22-24-19(13-26(20)22)18-11-15(2)8-9-16(18)3/h5-11,13-14H,4,12H2,1-3H3
• InChIKey: ZKCMGYPLGZRRPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.997005
• LogD (pH = 7.4): 4.015996
• Log P: 4.0162435
• 摩尔折射率: 123.7904 cm^3
• 极化性: 43.5116 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 4.05
• LOG S: -4.21
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5