N,8-dimethyl-N-(2-phenylethyl)-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 827600
• 分子式: C26H35N5O
• 平均质量: 433.589
• 单一同位素质量: 433.28416077
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)C(C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(N1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C26H35N5O/c1-20(2)30-17-15-29(16-18-30)19-23-24(27-25-21(3)9-8-13-31(23)25)26(32)28(4)14-12-22-10-6-5-7-11-22/h5-11,13,20H,12,14-19H2,1-4H3
• InChIKey: NCFWPBNCKQVZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(2-phenylethyl)-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-[(4-isopropylpiperazin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-[(4-isopropyl-1-piperazinyl)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): 0.6159234
• LogD (pH = 7.4): 2.3768456
• Log P: 3.4518483
• 摩尔折射率: 132.4827 cm^3
• 极化性: 50.078022 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.34
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6