[2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 361053
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc2n(c1CNCCc1nc(cc(n1)C)C)cccc2)C(=O)N1CCCC1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N6O/c1-15-13-16(2)24-18(23-15)8-9-22-14-17-20(21(28)26-10-5-6-11-26)25-19-7-3-4-12-27(17)19/h3-4,7,12-13,22H,5-6,8-11,14H2,1-2H3
• InChIKey: YIJHLKSBJNRBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(4,6-dimethylpyrimidin-2-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(4,6-dimethyl-2-pyrimidinyl)-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5188638
• LogD (pH = 7.4): 0.22465588
• Log P: 1.2101569
• 摩尔折射率: 109.7727 cm^3
• 极化性: 41.0698 Å^3
• 极化表面积: 75.42 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: 0.66
• LOG S: -4.68
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6