2-{1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-ethylformamido}propanamide

• ChemBase编号: 429602
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(n2c(nc(c2)c2c(ccc(c2)C)C)sc1)C(=O)N(C(C(=O)N)C)CC
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)C(C(=O)N)C
• InChI: InChI=1S/C19H22N4O2S/c1-5-22(13(4)17(20)24)18(25)16-10-26-19-21-15(9-23(16)19)14-8-11(2)6-7-12(14)3/h6-10,13H,5H2,1-4H3,(H2,20,24)
• InChIKey: COEUKSBPLUTSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-ethylformamido}propanamide
• IUPAC传统名: 2-{1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-ethylformamido}propanamide
• 别名: N-(2-amino-1-methyl-2-oxoethyl)-6-(2,5-dimethylphenyl)-N-ethylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.498769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.666218
• LogD (pH = 7.4): 2.667756
• Log P: 2.6677756
• 摩尔折射率: 114.2576 cm^3
• 极化性: 39.708916 Å^3
• 极化表面积: 80.7 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: 1
• Log P: 2.8
• LOG S: -4.29
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 5