methyl 2-[methyl({8-methyl-2-[methyl(2-phenylethyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]acetate

• ChemBase编号: 511153
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC(=O)OC)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COC(=O)CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C23H28N4O3/c1-17-9-8-13-27-19(15-25(2)16-20(28)30-4)21(24-22(17)27)23(29)26(3)14-12-18-10-6-5-7-11-18/h5-11,13H,12,14-16H2,1-4H3
• InChIKey: LVZVMJUAIOBZEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl({8-methyl-2-[methyl(2-phenylethyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]acetate
• IUPAC传统名: methyl 2-[methyl({8-methyl-2-[methyl(2-phenylethyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]acetate
• 别名: methyl N-methyl-N-[(8-methyl-2-{[methyl(2-phenylethyl)amino]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]glycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.239417
• LogD (pH = 7.4): 2.4517214
• Log P: 2.455223
• 摩尔折射率: 118.1189 cm^3
• 极化性: 44.506546 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.48
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8