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

• ChemBase编号: 533307
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(n2c(n1)cccc2)CN(C(c1occc1)C)C)C(=O)N1CCCC1
• Canonical SMILES: CN(C(c1ccco1)C)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24N4O2/c1-15(17-8-7-13-26-17)22(2)14-16-19(20(25)23-10-5-6-11-23)21-18-9-3-4-12-24(16)18/h3-4,7-9,12-13,15H,5-6,10-11,14H2,1-2H3
• InChIKey: ZKSUBVFYMISZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(furan-2-yl)ethyl](methyl){[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: [1-(furan-2-yl)ethyl](methyl){[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: 1-(2-furyl)-N-methyl-N-{[2-(pyrrolidin-1-ylcarbonyl)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: 0
• LogD (pH = 5.5): 0.162993
• LogD (pH = 7.4): 1.6801081
• Log P: 1.9118823
• 摩尔折射率: 101.8197 cm^3
• 极化性: 38.11162 Å^3
• 极化表面积: 53.99 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.1
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5