6-(2-methoxyphenyl)-N-[1-(pyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 353412
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n12c(C(=O)NC(c3ncncc3)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2n(c1)c(cs2)C(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C19H17N5O2S/c1-12(14-7-8-20-11-21-14)22-18(25)16-10-27-19-23-15(9-24(16)19)13-5-3-4-6-17(13)26-2/h3-12H,1-2H3,(H,22,25)
• InChIKey: IDVIRZWCCABUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-[1-(pyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methoxyphenyl)-N-[1-(pyrimidin-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-N-[1-(4-pyrimidinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.916577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1128385
• LogD (pH = 7.4): 2.1141548
• Log P: 2.1141715
• 摩尔折射率: 113.841 cm^3
• 极化性: 39.776047 Å^3
• 极化表面积: 81.41 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.08
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4