N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 444289
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-17-6-5-9-21-24-20(16-26(17)21)22(27)23-12-10-19-11-13-25(15-19)14-18-7-3-2-4-8-18/h2-9,16,19H,10-15H2,1H3,(H,23,27)
• InChIKey: LUUHSFBQDRYAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.683718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7644309
• LogD (pH = 7.4): 0.5088555
• Log P: 2.6311574
• 摩尔折射率: 109.5709 cm^3
• 极化性: 41.17828 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.37
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6