N-{1-azabicyclo[2.2.2]octan-3-yl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 516717
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC1CN2CCC1CC2
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NC1CN2CCC1CC2
• InChI: InChI=1S/C21H22N4O/c26-21(23-18-13-24-10-8-16(18)9-11-24)17-6-7-20-22-19(14-25(20)12-17)15-4-2-1-3-5-15/h1-7,12,14,16,18H,8-11,13H2,(H,23,26)
• InChIKey: ULWRGEOELRGBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.321948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21845649
• LogD (pH = 7.4): 1.6719507
• Log P: 2.2425904
• 摩尔折射率: 102.646 cm^3
• 极化性: 40.05315 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 2.72
• LOG S: -4.05
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3