N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 760399
• 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)NC1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O3S/c1-13-3-4-16-19-15(12-21(16)11-13)17(22)18-14-5-7-20(8-6-14)9-10-25(2,23)24/h3-4,11-12,14H,5-10H2,1-2H3,(H,18,22)
• InChIKey: UCNHSTWKYWIKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{1-[2-(methylsulfonyl)ethyl]-4-piperidinyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.771973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6074935
• LogD (pH = 7.4): -0.6119761
• Log P: -0.5603638
• 摩尔折射率: 98.0992 cm^3
• 极化性: 37.631218 Å^3
• 极化表面积: 83.78 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.26
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 5