2-{1-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}phenol

• ChemBase编号: 435561
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(nc(nc(c1CC)C)N)NC(c1c(O)cccc1)C
• Canonical SMILES: CCc1c(nc(nc1C)N)NC(c1ccccc1O)C
• InChI: InChI=1S/C15H20N4O/c1-4-11-9(2)18-15(16)19-14(11)17-10(3)12-7-5-6-8-13(12)20/h5-8,10,20H,4H2,1-3H3,(H3,16,17,18,19)
• InChIKey: ZBGCJMRQRZUFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}phenol
• IUPAC传统名: 2-{1-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}phenol
• 别名: 2-{1-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.219439
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.107785
• LogD (pH = 7.4): 2.3491528
• Log P: 2.657128
• 摩尔折射率: 83.122 cm^3
• 极化性: 30.059187 Å^3
• 极化表面积: 84.06 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: 3
• Log P: 3.25
• LOG S: -2.69
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4