3-fluoro-N,7-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 516601
• 分子式: C17H19FN4OS
• 平均质量: 346.4223632
• 单一同位素质量: 346.12636047
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H19FN4OS/c1-10(2)16-19-12(9-24-16)8-21(4)17(23)14-15(18)22-6-5-11(3)7-13(22)20-14/h5-7,9-10H,8H2,1-4H3
• InChIKey: GLVFHCSGEBECIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N,7-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,7-dimethylimidazo[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): 2.8189328
• LogD (pH = 7.4): 2.8195958
• Log P: 2.8196044
• 摩尔折射率: 92.5892 cm^3
• 极化性: 34.116425 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4