3-fluoro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 765786
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H22FN5O/c1-12-6-5-7-14-22-15(16(19)24(12)14)17(25)21-13(18(2,3)4)10-23-9-8-20-11-23/h5-9,11,13H,10H2,1-4H3,(H,21,25)
• InChIKey: SRCSOQULIXJKDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.686805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5082127
• LogD (pH = 7.4): 1.9726448
• Log P: 2.0397415
• 摩尔折射率: 94.6131 cm^3
• 极化性: 35.043175 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5