3-fluoro-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 687509
• 分子式: C14H13FN4OS
• 平均质量: 304.3426232
• 单一同位素质量: 304.07941028
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(C(c1scnc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nc2n(c1F)cccc2)C)c1scnc1
• InChI: InChI=1S/C14H13FN4OS/c1-9(10-7-16-8-21-10)18(2)14(20)12-13(15)19-6-4-3-5-11(19)17-12/h3-9H,1-2H3
• InChIKey: CILWURVSEPGZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.407
• LogD (pH = 7.4): 1.4071368
• Log P: 1.4071386
• 摩尔折射率: 78.631 cm^3
• 极化性: 28.788189 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 0.2
• LOG S: -2.9
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3