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

• ChemBase编号: 536131
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(CC(=O)OCC)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCOC(=O)CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C24H30N4O3/c1-5-31-21(29)17-26(3)16-20-22(25-23-18(2)10-9-14-28(20)23)24(30)27(4)15-13-19-11-7-6-8-12-19/h6-12,14H,5,13,15-17H2,1-4H3
• InChIKey: SZIKSHMPNGASDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl({8-methyl-2-[methyl(2-phenylethyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]acetate
• IUPAC传统名: ethyl 2-[methyl({8-methyl-2-[methyl(2-phenylethyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]acetate
• 别名: ethyl 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): 2.5963984
• LogD (pH = 7.4): 2.8085327
• Log P: 2.812031
• 摩尔折射率: 122.8675 cm^3
• 极化性: 46.347248 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.13
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8