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

• ChemBase编号: 332464
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(nc2n(c1)ccs2)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H13N5OS/c19-12(9-8-17-5-6-20-13(17)15-9)16-11-7-14-10-3-1-2-4-18(10)11/h5-8H,1-4H2,(H,16,19)
• InChIKey: WYIHABPHTXFRBA-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}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.73733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6061608
• LogD (pH = 7.4): 1.2325838
• Log P: 1.2601193
• 摩尔折射率: 87.7157 cm^3
• 极化性: 27.960243 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.25
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2