N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 458011
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCC1N(S(=O)(=O)C)CCCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H24N4O3S/c1-13-6-7-16-19-15(12-20(16)11-13)17(22)18-9-8-14-5-3-4-10-21(14)25(2,23)24/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,18,22)
• InChIKey: OUFOIVCEJKRUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{2-[1-(methylsulfonyl)-2-piperidinyl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.676998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43472987
• LogD (pH = 7.4): 0.44369248
• Log P: 0.4438081
• 摩尔折射率: 97.1496 cm^3
• 极化性: 37.25342 Å^3
• 极化表面积: 83.78 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4