N-{[2-(1-ethyl-1H-indol-3-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 560701
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c2[nH]c(=O)cc(n2)CNC(=O)C)cn(c2c1cccc2)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)c1nc(CNC(=O)C)cc(=O)[nH]1
• InChI: InChI=1S/C17H18N4O2/c1-3-21-10-14(13-6-4-5-7-15(13)21)17-19-12(8-16(23)20-17)9-18-11(2)22/h4-8,10H,3,9H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: WVZBUBVFJDGCIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1-ethyl-1H-indol-3-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(1-ethylindol-3-yl)-6-oxo-1H-pyrimidin-4-yl]methyl}acetamide
• 别名: N-{[2-(1-ethyl-1H-indol-3-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.995406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8913363
• LogD (pH = 7.4): 0.88183206
• Log P: 0.89146405
• 摩尔折射率: 89.2161 cm^3
• 极化性: 34.185898 Å^3
• 极化表面积: 75.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.03
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4