2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethan-1-ol

• ChemBase编号: 379972
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(c(c(nc1N)CC)C)NCC(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: CCc1nc(N)nc(c1C)NCC(c1cc(OC)cc(c1)OC)O
• InChI: InChI=1S/C17H24N4O3/c1-5-14-10(2)16(21-17(18)20-14)19-9-15(22)11-6-12(23-3)8-13(7-11)24-4/h6-8,15,22H,5,9H2,1-4H3,(H3,18,19,20,21)
• InChIKey: TVJJSZFQXGWLND-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-(3,5-dimethoxyphenyl)ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
• 别名: 2-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.988149
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.33493987
• LogD (pH = 7.4): 1.6160947
• Log P: 2.0909543
• 摩尔折射率: 95.6371 cm^3
• 极化性: 35.127163 Å^3
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.78
• LOG S: -3.26
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 7