2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 530491
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)COc2c(nc(cc2)C)CC)cccn1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C21H29N5O2/c1-4-18-19(8-7-16(2)24-18)28-15-20(27)23-14-17-6-5-9-22-21(17)26-12-10-25(3)11-13-26/h5-9H,4,10-15H2,1-3H3,(H,23,27)
• InChIKey: LZQFPHRLORABFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.935777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0981281
• LogD (pH = 7.4): 1.1857779
• Log P: 1.5123167
• 摩尔折射率: 110.2256 cm^3
• 极化性: 42.04986 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.5
• LOG S: -3.63
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6