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

• ChemBase编号: 531593
• 分子式: C11H10ClN5S
• 平均质量: 279.7486
• 单一同位素质量: 279.03454403
• SMILES: c1(c(nc2n1ccs2)Cl)C1c2nc[nH]c2CCN1
• Canonical SMILES: Clc1nc2n(c1C1NCCc3c1nc[nH]3)ccs2
• InChI: InChI=1S/C11H10ClN5S/c12-10-9(17-3-4-18-11(17)16-10)8-7-6(1-2-13-8)14-5-15-7/h3-5,8,13H,1-2H2,(H,14,15)
• InChIKey: YPWWXVHUXPWCLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.926432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18550652
• LogD (pH = 7.4): 0.6708628
• Log P: 0.726442
• 摩尔折射率: 82.592 cm^3
• 极化性: 26.648157 Å^3
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -0.69
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 1