6-(2-fluoro-5-methoxyphenyl)-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 443411
• 分子式: C13H15FN4O
• 平均质量: 262.2828032
• 单一同位素质量: 262.12298934
• SMILES: c1(nc(cc(n1)c1c(ccc(c1)OC)F)N)N(C)C
• Canonical SMILES: COc1ccc(c(c1)c1cc(N)nc(n1)N(C)C)F
• InChI: InChI=1S/C13H15FN4O/c1-18(2)13-16-11(7-12(15)17-13)9-6-8(19-3)4-5-10(9)14/h4-7H,1-3H3,(H2,15,16,17)
• InChIKey: UFBJIGGNOCECEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-5-methoxyphenyl)-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-(2-fluoro-5-methoxyphenyl)-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: 6-(2-fluoro-5-methoxyphenyl)-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1758084
• LogD (pH = 7.4): 2.6103694
• Log P: 2.6202033
• 摩尔折射率: 73.5546 cm^3
• 极化性: 27.623066 Å^3
• 极化表面积: 64.27 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: 1
• Log P: 3.13
• LOG S: -3.79
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3