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

• ChemBase编号: 857291
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c12nc(CC(=O)N3C(c4c([nH]cn4)CC3)c3cnccc3)cn1ccs2
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H16N6OS/c25-15(8-13-10-23-6-7-26-18(23)22-13)24-5-3-14-16(21-11-20-14)17(24)12-2-1-4-19-9-12/h1-2,4,6-7,9-11,17H,3,5,8H2,(H,20,21)
• InChIKey: PSNBQUATQBERJO-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-[4-(pyridin-3-yl)-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-[4-(pyridin-3-yl)-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-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.332034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07900231
• LogD (pH = 7.4): 0.5822848
• Log P: 0.594679
• 摩尔折射率: 108.6073 cm^3
• 极化性: 36.7877 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.41
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3