N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase编号: 696473
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1nc2n(c1)ccs2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N5OS/c20-13(7-10-9-18-5-6-21-14(18)16-10)17-12-8-15-11-3-1-2-4-19(11)12/h5-6,8-9H,1-4,7H2,(H,17,20)
• InChIKey: ZTQDKAFUPJWHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.664582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54793304
• LogD (pH = 7.4): 1.2097858
• Log P: 1.2402847
• 摩尔折射率: 91.7671 cm^3
• 极化性: 29.7996 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.0
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3