2-amino-3-ethyl-N-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 379532
• 分子式: C11H12F3N5O
• 平均质量: 287.2410896
• 单一同位素质量: 287.09939469
• SMILES: n1(c(nc2c1ncc(C(=O)NCC(F)(F)F)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C11H12F3N5O/c1-2-19-8-7(18-10(19)15)3-6(4-16-8)9(20)17-5-11(12,13)14/h3-4H,2,5H2,1H3,(H2,15,18)(H,17,20)
• InChIKey: RWKSGHHJPLGCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(2,2,2-trifluoroethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.248871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8388617
• LogD (pH = 7.4): 0.8740452
• Log P: 0.8745143
• 摩尔折射率: 66.0084 cm^3
• 极化性: 23.822079 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 0.51
• LOG S: -2.15
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4