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

• ChemBase编号: 771933
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: n1c(c(c(nc1N)C)CC)NCC(c1c(F)cccc1)O
• Canonical SMILES: CCc1c(NCC(c2ccccc2F)O)nc(nc1C)N
• InChI: InChI=1S/C15H19FN4O/c1-3-10-9(2)19-15(17)20-14(10)18-8-13(21)11-6-4-5-7-12(11)16/h4-7,13,21H,3,8H2,1-2H3,(H3,17,18,19,20)
• InChIKey: SFAJKGCCTGBLBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.741255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.49696124
• LogD (pH = 7.4): 1.7303115
• Log P: 2.2930315
• 摩尔折射率: 82.9012 cm^3
• 极化性: 29.756742 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: 3.12
• LOG S: -2.99
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5