5-(ethoxymethyl)-2-methylpyrimidin-4-amine

• ChemBase编号: 160127
• 分子式: C8H13N3O
• 平均质量: 167.20832
• 单一同位素质量: 167.10586205
• SMILES: c1(nc(c(cn1)COCC)N)C
• Canonical SMILES: CCOCc1cnc(nc1N)C
• InChI: InChI=1S/C8H13N3O/c1-3-12-5-7-4-10-6(2)11-8(7)9/h4H,3,5H2,1-2H3,(H2,9,10,11)
• InChIKey: KEYFHYRXUHGMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethoxymethyl)-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-(ethoxymethyl)-2-methylpyrimidin-4-amine
• 别名: 5-Ethoxymethyl-2-methyl-4-pyrimidinamine; 4-Amino-5-ethoxymethyl-2-methylpyrimidine

登记号

• PubChem SID: 162254262
• PubChem CID: 66149

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16528371
• LogD (pH = 7.4): 0.5377182
• Log P: 0.5622165
• 摩尔折射率: 48.6763 cm^3
• 极化性: 17.66064 Å^3
• 极化表面积: 61.03 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: Dichloromethane; Methanol
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - A609035

A pyrimidine derivative as G protein-coupled receptor kinase (GRK) inhibitor.