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

• ChemBase编号: 515293
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc2n(c1CNCc1cc(c(cc1)OC)OC)cccc2)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1OC)CNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-28-18-9-8-16(13-19(18)29-2)14-23-15-17-21(22(27)25-10-5-6-11-25)24-20-7-3-4-12-26(17)20/h3-4,7-9,12-13,23H,5-6,10-11,14-15H2,1-2H3
• InChIKey: XINYBEIEEIUNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: (3,4-dimethoxybenzyl){[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: 1
• LogD (pH = 5.5): -0.5815115
• LogD (pH = 7.4): 1.1401876
• Log P: 1.7366701
• 摩尔折射率: 112.6417 cm^3
• 极化性: 42.601288 Å^3
• 极化表面积: 68.1 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: 0.83
• LOG S: -3.72
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5