N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-(3-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 763250
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c2n(cc1CNC(=O)CN1CC(CC1)c1ccccc1)cccc2
• Canonical SMILES: O=C(CN1CCC(C1)c1ccccc1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H22N4O/c25-20(21-12-18-14-24-10-5-4-8-19(24)22-18)15-23-11-9-17(13-23)16-6-2-1-3-7-16/h1-8,10,14,17H,9,11-13,15H2,(H,21,25)
• InChIKey: IZCOEAZQYQLQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-(3-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-(3-phenylpyrrolidin-1-yl)acetamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-(3-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.891651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0002718
• LogD (pH = 7.4): 1.0685465
• Log P: 1.5817091
• 摩尔折射率: 98.868 cm^3
• 极化性: 37.7009 Å^3
• 极化表面积: 49.64 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: 2.2
• LOG S: -3.52
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5