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

• ChemBase编号: 704945
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1(nc(ncc1CC)C)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: CCc1cnc(nc1NC(c1ccc(c(c1)F)O)C)C
• InChI: InChI=1S/C15H18FN3O/c1-4-11-8-17-10(3)19-15(11)18-9(2)12-5-6-14(20)13(16)7-12/h5-9,20H,4H2,1-3H3,(H,17,18,19)
• InChIKey: GAWKTVQIVGJOTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.397667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9577315
• LogD (pH = 7.4): 3.5974202
• Log P: 3.6616123
• 摩尔折射率: 78.7249 cm^3
• 极化性: 28.591625 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 3.36
• LOG S: -3.49
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4