[2-(furan-2-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 413721
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc2n(c1CNCCc1occc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1ccco1)cccc2)N1CCCC1
• InChI: InChI=1S/C19H22N4O2/c24-19(22-10-3-4-11-22)18-16(23-12-2-1-7-17(23)21-18)14-20-9-8-15-6-5-13-25-15/h1-2,5-7,12-13,20H,3-4,8-11,14H2
• InChIKey: OPQKHGYTDGLDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(furan-2-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(furan-2-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(2-furyl)-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5985184
• LogD (pH = 7.4): 0.089493714
• Log P: 1.172219
• 摩尔折射率: 96.9716 cm^3
• 极化性: 36.199764 Å^3
• 极化表面积: 62.78 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.56
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 6