2-(5-fluoro-4-methoxypyrimidin-2-yl)-N,N-dimethylaniline

• ChemBase编号: 862036
• 分子式: C13H14FN3O
• 平均质量: 247.2681632
• 单一同位素质量: 247.1120903
• SMILES: c1(nc(c(cn1)F)OC)c1c(N(C)C)cccc1
• Canonical SMILES: COc1nc(ncc1F)c1ccccc1N(C)C
• InChI: InChI=1S/C13H14FN3O/c1-17(2)11-7-5-4-6-9(11)12-15-8-10(14)13(16-12)18-3/h4-8H,1-3H3
• InChIKey: RYUCAAJTNOBBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-4-methoxypyrimidin-2-yl)-N,N-dimethylaniline
• IUPAC传统名: 2-(5-fluoro-4-methoxypyrimidin-2-yl)-N,N-dimethylaniline
• 别名: 2-(5-fluoro-4-methoxypyrimidin-2-yl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1745603
• LogD (pH = 7.4): 3.1776881
• Log P: 3.1777282
• 摩尔折射率: 79.5551 cm^3
• 极化性: 25.81525 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.84
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3