2,6-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 342011
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: n12c(C(=O)NC(C(F)(F)F)c3cnccc3)c(nc1ccc(c2)C)C
• Canonical SMILES: Cc1ccc2n(c1)c(C(=O)NC(C(F)(F)F)c1cccnc1)c(n2)C
• InChI: InChI=1S/C17H15F3N4O/c1-10-5-6-13-22-11(2)14(24(13)9-10)16(25)23-15(17(18,19)20)12-4-3-7-21-8-12/h3-9,15H,1-2H3,(H,23,25)
• InChIKey: ABMCITWDSMCVFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,6-dimethyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.892233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7368139
• LogD (pH = 7.4): 1.9176892
• Log P: 1.9203224
• 摩尔折射率: 86.9977 cm^3
• 极化性: 31.334995 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 3.19
• LOG S: -3.16
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4