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

• ChemBase编号: 428566
• 分子式: C16H13N5OS2
• 平均质量: 355.43732
• 单一同位素质量: 355.05615206
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C16H13N5OS2/c22-14(13-9-21-7-8-23-16(21)20-13)18-6-3-12-10-24-15(19-12)11-1-4-17-5-2-11/h1-2,4-5,7-10H,3,6H2,(H,18,22)
• InChIKey: ALDJTKDATOFOGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.255272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7589338
• LogD (pH = 7.4): 1.7622236
• Log P: 1.7622658
• 摩尔折射率: 114.0584 cm^3
• 极化性: 35.291485 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.45
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5