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

• ChemBase编号: 386609
• 分子式: C14H12FN5OS
• 平均质量: 317.3413832
• 单一同位素质量: 317.07465925
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C14H12FN5OS/c15-12-11(18-10-3-1-2-4-20(10)12)13(21)16-7-9-8-19-5-6-22-14(19)17-9/h1-4,8H,5-7H2,(H,16,21)
• InChIKey: ANOIOKMTVAEJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 3-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 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: 11.419558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0014794
• LogD (pH = 7.4): 1.0429953
• Log P: 1.0435901
• 摩尔折射率: 82.1187 cm^3
• 极化性: 30.076385 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: 0.45
• LOG S: -1.9
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3