2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-1-(thiophen-2-yl)ethan-1-ol

• ChemBase编号: 559781
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: n1c(c(c(nc1N)CC)C)NCC(c1sccc1)O
• Canonical SMILES: CCc1nc(N)nc(c1C)NCC(c1cccs1)O
• InChI: InChI=1S/C13H18N4OS/c1-3-9-8(2)12(17-13(14)16-9)15-7-10(18)11-5-4-6-19-11/h4-6,10,18H,3,7H2,1-2H3,(H3,14,15,16,17)
• InChIKey: AQOXPRRHLWLAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-1-(thiophen-2-yl)ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-1-(thiophen-2-yl)ethanol
• 别名: 2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-1-(2-thienyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.681944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5632565
• LogD (pH = 7.4): 1.844495
• Log P: 2.319178
• 摩尔折射率: 79.6006 cm^3
• 极化性: 28.754686 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: 2.75
• LOG S: -2.58
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5