5-(ethoxymethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 168351
• 分子式: C8H12N2O2
• 平均质量: 168.19308
• 单一同位素质量: 168.08987763
• SMILES: c1([nH]c(=O)c(cn1)COCC)C
• Canonical SMILES: CCOCc1cnc([nH]c1=O)C
• InChI: InChI=1S/C8H12N2O2/c1-3-12-5-7-4-9-6(2)10-8(7)11/h4H,3,5H2,1-2H3,(H,9,10,11)
• InChIKey: AHCYODRJLKUEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethoxymethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(ethoxymethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-(Ethoxymethyl)-2-methyl-4(3H)-pyrimidinone, NSC 13143; NSC 51126; NSC 51127; 5-(Ethoxymethyl)-2-methyl-4-pyrimidinone

登记号

• CAS号: 5423-97-2
• PubChem SID: 162262483
• PubChem CID: 224568

理论计算性质

• Acid pKa: 11.490418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39440572
• LogD (pH = 7.4): -0.39440185
• Log P: -0.39437017
• 摩尔折射率: 44.9813 cm^3
• 极化性: 17.150522 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - E892470

5-(Ethoxymethyl)-2-methyl-4-pyrimidinone has been shown to increase locomotor activity in mice. Intermediate in the preparation of G protein-coupled receptor kinase (GRK) inhibitor.