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

• ChemBase编号: 659994
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)CC)sc1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C22H22N4OS/c1-4-16-8-10-17(11-9-16)19-13-26-20(14-28-22(26)24-19)21(27)25(3)15(2)18-7-5-6-12-23-18/h5-15H,4H2,1-3H3
• InChIKey: TXQUBTSOBUDNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-methyl-N-(1-pyridin-2-ylethyl)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): 4.1432233
• LogD (pH = 7.4): 4.1591406
• Log P: 4.159347
• 摩尔折射率: 123.0955 cm^3
• 极化性: 43.588356 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: 3.94
• LOG S: -4.11
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5