N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 523820
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C23H22N4O2/c1-26(21(16-29-2)19-10-6-7-13-24-19)23(28)18-11-12-22-25-20(15-27(22)14-18)17-8-4-3-5-9-17/h3-15,21H,16H2,1-2H3
• InChIKey: BUTUUGYNVBLTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6446145
• LogD (pH = 7.4): 2.8407357
• Log P: 2.8438709
• 摩尔折射率: 112.2947 cm^3
• 极化性: 43.83383 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.29
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6