6-(3-fluorophenyl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 368322
• 分子式: C20H14FN5OS
• 平均质量: 391.4214632
• 单一同位素质量: 391.09030931
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCc1nc2n(c1)cccc2
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H14FN5OS/c21-14-5-3-4-13(8-14)16-11-26-17(12-28-20(26)24-16)19(27)22-9-15-10-25-7-2-1-6-18(25)23-15/h1-8,10-12H,9H2,(H,22,27)
• InChIKey: TWPGJUCXKBIVBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0183024
• LogD (pH = 7.4): 2.5414796
• Log P: 2.5555944
• 摩尔折射率: 116.3144 cm^3
• 极化性: 39.82564 Å^3
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.51
• 极化表面积: 63.7 Å^2
• 可自由旋转的化学键: 4