2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 794799
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c12nc(CC(=O)N3Cc4c([nH]cn4)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C13H13N5OS/c19-12(5-9-6-18-3-4-20-13(18)16-9)17-2-1-10-11(7-17)15-8-14-10/h3-4,6,8H,1-2,5,7H2,(H,14,15)
• InChIKey: IBFQWDHPVKRBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6689661
• LogD (pH = 7.4): -0.14092283
• Log P: -0.124077976
• 摩尔折射率: 86.4063 cm^3
• 极化性: 28.126232 Å^3
• 极化表面积: 66.29 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: 1.03
• LOG S: -2.17
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2