6-(2-chlorophenyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 505016
• 分子式: C21H16ClN5OS
• 平均质量: 421.90264
• 单一同位素质量: 421.07640884
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: Clc1ccccc1c1nc2n(c1)c(cs2)C(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H16ClN5OS/c22-16-6-2-1-5-15(16)17-12-27-18(13-29-21(27)25-17)20(28)23-9-8-14-11-26-10-4-3-7-19(26)24-14/h1-7,10-13H,8-9H2,(H,23,28)
• InChIKey: OXZILRIXCJFVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.988803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5241137
• LogD (pH = 7.4): 3.2274878
• Log P: 3.2539499
• 摩尔折射率: 125.6022 cm^3
• 极化性: 43.88024 Å^3
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -7.22
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 5