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

• ChemBase编号: 851607
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1ccncc1
• InChI: InChI=1S/C13H12N4OS/c18-12(11-9-17-7-8-19-13(17)16-11)15-6-3-10-1-4-14-5-2-10/h1-2,4-5,7-9H,3,6H2,(H,15,18)
• InChIKey: WMKVVSJXFFPJJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.256061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93255204
• LogD (pH = 7.4): 1.0471426
• Log P: 1.0488793
• 摩尔折射率: 84.3262 cm^3
• 极化性: 27.225851 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.48
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4