3-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 346787
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(C(C)C)CCOC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCCN(C(C)C)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H34N4O2/c1-19(2)28(16-17-31-5)18-22-23(26-24-20(3)10-9-14-29(22)24)25(30)27(4)15-13-21-11-7-6-8-12-21/h6-12,14,19H,13,15-18H2,1-5H3
• InChIKey: BKJWVXDDIZLUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[isopropyl(2-methoxyethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[isopropyl(2-methoxyethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0649343
• LogD (pH = 7.4): 2.8322186
• Log P: 3.5577533
• 摩尔折射率: 127.4761 cm^3
• 极化性: 48.120586 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.17
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8