N-{[2-(4-benzylmorpholin-2-yl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 498695
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)C)C1CN(Cc2ccccc2)CCO1
• Canonical SMILES: CC(=O)NCc1nc([nH]c(=O)c1)C1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-13(23)19-10-15-9-17(24)21-18(20-15)16-12-22(7-8-25-16)11-14-5-3-2-4-6-14/h2-6,9,16H,7-8,10-12H2,1H3,(H,19,23)(H,20,21,24)
• InChIKey: BEDXHWPLRYOVLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.938939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1991982
• LogD (pH = 7.4): -0.11291539
• Log P: -0.032528963
• 摩尔折射率: 94.6752 cm^3
• 极化性: 36.103394 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.0
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5