2-(5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 630491
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)nc[nH]2)c1nc2n(c1)ccs2
• InChI: InChI=1S/C17H14N6OS/c24-16(13-9-22-7-8-25-17(22)21-13)23-6-4-11-14(20-10-19-11)15(23)12-3-1-2-5-18-12/h1-3,5,7-10,15H,4,6H2,(H,19,20)
• InChIKey: SGJINPFZOCYFQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57221663
• LogD (pH = 7.4): 0.9897122
• Log P: 1.000364
• 摩尔折射率: 104.1839 cm^3
• 极化性: 34.757404 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -0.76
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2