2,6-dimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 353907
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: Cc1ccc2n(c1)c(C(=O)NC1CC(=O)N(C1)CCc1ccccc1)c(n2)C
• InChI: InChI=1S/C22H24N4O2/c1-15-8-9-19-23-16(2)21(26(19)13-15)22(28)24-18-12-20(27)25(14-18)11-10-17-6-4-3-5-7-17/h3-9,13,18H,10-12,14H2,1-2H3,(H,24,28)
• InChIKey: LODRBHVMSVOEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,6-dimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.088696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5312557
• LogD (pH = 7.4): 1.6536168
• Log P: 1.6554404
• 摩尔折射率: 108.8901 cm^3
• 极化性: 40.778038 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5