N-ethyl-N-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine

• ChemBase编号: 512348
• 分子式: C13H12F3N3
• 平均质量: 267.2496896
• 单一同位素质量: 267.09833206
• SMILES: c1(cc(c2cc(c(c(c2)F)F)F)ncn1)N(CC)C
• Canonical SMILES: CCN(c1ncnc(c1)c1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C13H12F3N3/c1-3-19(2)12-6-11(17-7-18-12)8-4-9(14)13(16)10(15)5-8/h4-7H,3H2,1-2H3
• InChIKey: MGLZFUFKTDRZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-6-(3,4,5-trifluorophenyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5174036
• LogD (pH = 7.4): 3.5695188
• Log P: 3.5702262
• 摩尔折射率: 67.6264 cm^3
• 极化性: 25.19165 Å^3
• 极化表面积: 29.02 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: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.59
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3