3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 392178
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1ccncc1)CC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C27H31N5O/c1-4-31(19-23-12-15-28-16-13-23)20-24-25(29-26-21(2)9-8-17-32(24)26)27(33)30(3)18-14-22-10-6-5-7-11-22/h5-13,15-17H,4,14,18-20H2,1-3H3
• InChIKey: SFJIENZSWARCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[ethyl(4-pyridinylmethyl)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): 1.7866323
• LogD (pH = 7.4): 3.387559
• Log P: 3.6949544
• 摩尔折射率: 134.4695 cm^3
• 极化性: 50.60766 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.77
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 8