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

• ChemBase编号: 436125
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCN(CC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H31N5O/c1-19-8-7-12-29-21(18-28-16-14-26(2)15-17-28)22(25-23(19)29)24(30)27(3)13-11-20-9-5-4-6-10-20/h4-10,12H,11,13-18H2,1-3H3
• InChIKey: RNQNRSSFIDFWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-[(4-methyl-1-piperazinyl)methyl]-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): 0.30020523
• LogD (pH = 7.4): 2.0531847
• Log P: 2.6784654
• 摩尔折射率: 123.3153 cm^3
• 极化性: 46.389435 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.17
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6