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

• ChemBase编号: 458445
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1cc(c(cc1)OC)OC)C)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1OC)CN(Cc1c(nc2n1cccc2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H28N4O3/c1-25(15-17-9-10-19(29-2)20(14-17)30-3)16-18-22(23(28)26-11-6-7-12-26)24-21-8-4-5-13-27(18)21/h4-5,8-10,13-14H,6-7,11-12,15-16H2,1-3H3
• InChIKey: UCZIJRKTSNTVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl](methyl){[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl](methyl){[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: (3,4-dimethoxybenzyl)methyl{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34288806
• LogD (pH = 7.4): 1.8757296
• Log P: 2.119718
• 摩尔折射率: 117.9364 cm^3
• 极化性: 44.441296 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 1.91
• LOG S: -2.44
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5