6-(methoxymethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-4-amine

• ChemBase编号: 487979
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: C(c1cc(Oc2c(CNc3ncnc(c3)COC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: COCc1ncnc(c1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-27-11-15-9-17(26-12-25-15)24-10-13-4-3-7-23-18(13)28-16-6-2-5-14(8-16)19(20,21)22/h2-9,12H,10-11H2,1H3,(H,24,25,26)
• InChIKey: WZMLKEZURUAFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.27526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5384474
• LogD (pH = 7.4): 3.5534194
• Log P: 3.5536137
• 摩尔折射率: 99.2582 cm^3
• 极化性: 36.002205 Å^3
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.74
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 7