(4-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}phenyl)methanol

• ChemBase编号: 544215
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(c(c(nc1N)C)CC)NCc1ccc(cc1)CO
• Canonical SMILES: CCc1c(NCc2ccc(cc2)CO)nc(nc1C)N
• InChI: InChI=1S/C15H20N4O/c1-3-13-10(2)18-15(16)19-14(13)17-8-11-4-6-12(9-20)7-5-11/h4-7,20H,3,8-9H2,1-2H3,(H3,16,17,18,19)
• InChIKey: UWSFKNHZQXVMFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004123
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.22079489
• LogD (pH = 7.4): 1.4594432
• Log P: 2.0133147
• 摩尔折射率: 83.5382 cm^3
• 极化性: 30.068905 Å^3
• 极化表面积: 84.06 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: 3
• 质子供体: 3
• Log P: 2.46
• LOG S: -2.54
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5