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

• ChemBase编号: 483663
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc2n(c1CNCCOC(C)C)cccc2C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(OCCNCc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C24H32N4O2/c1-18(2)30-16-13-25-17-21-22(26-23-19(3)9-8-14-28(21)23)24(29)27(4)15-12-20-10-6-5-7-11-20/h5-11,14,18,25H,12-13,15-17H2,1-4H3
• InChIKey: YSDFGQLHJPXJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-(2-phenylethyl)-3-({[2-(propan-2-yloxy)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[(2-isopropoxyethyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[(2-isopropoxyethyl)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: 1
• LogD (pH = 5.5): 0.6809212
• LogD (pH = 7.4): 2.4161627
• Log P: 3.1747053
• 摩尔折射率: 122.1814 cm^3
• 极化性: 46.27726 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.85
• LOG S: -5.18
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 9