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

• ChemBase编号: 654327
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc2n(c1CNCC1N(CCC1)CC)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CCN1CCCC1CNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c1-2-23-8-5-6-16(23)14-21-15-17-19(20(26)24-10-12-27-13-11-24)22-18-7-3-4-9-25(17)18/h3-4,7,9,16,21H,2,5-6,8,10-15H2,1H3
• InChIKey: OIDAPMJHAYNOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(1-ethyl-2-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): -2.7669144
• LogD (pH = 7.4): -1.1446972
• Log P: 0.5442587
• 摩尔折射率: 106.6151 cm^3
• 极化性: 40.51386 Å^3
• 极化表面积: 62.11 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.58
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5