6-chloro-3-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 673249
• 分子式: C14H11ClFN5OS
• 平均质量: 351.7864432
• 单一同位素质量: 351.0356869
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H11ClFN5OS/c15-8-1-2-10-19-11(12(16)21(10)6-8)13(22)17-5-9-7-20-3-4-23-14(20)18-9/h1-2,6-7H,3-5H2,(H,17,22)
• InChIKey: NMINSLXXXBTVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.413056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6055284
• LogD (pH = 7.4): 1.6470394
• Log P: 1.6476347
• 摩尔折射率: 86.9235 cm^3
• 极化性: 32.029648 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.7
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3