[(1-benzylpyrrolidin-3-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 628559
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nc2n(c1CNCC1CN(Cc3ccccc3)CC1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1CCN(C1)Cc1ccccc1)cccc2)N1CCOCC1
• InChI: InChI=1S/C25H31N5O2/c31-25(29-12-14-32-15-13-29)24-22(30-10-5-4-8-23(30)27-24)17-26-16-21-9-11-28(19-21)18-20-6-2-1-3-7-20/h1-8,10,21,26H,9,11-19H2
• InChIKey: TVKYNGPKNDBGAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpyrrolidin-3-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1-benzylpyrrolidin-3-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(1-benzyl-3-pyrrolidinyl)-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7675982
• LogD (pH = 7.4): -1.1746563
• Log P: 1.5121098
• 摩尔折射率: 126.8181 cm^3
• 极化性: 48.261196 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.96
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7