2,5-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-4-amine

• ChemBase编号: 791824
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: n1c(c(cnc1C)C)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: Cc1ncc(c(n1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H17F3N4O/c1-12-10-24-13(2)26-17(12)25-11-14-5-4-8-23-18(14)27-16-7-3-6-15(9-16)19(20,21)22/h3-10H,11H2,1-2H3,(H,24,25,26)
• InChIKey: WEOKRBDJJQXMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-4-amine
• IUPAC传统名: 2,5-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-4-amine
• 别名: 2,5-dimethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.50927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.938896
• LogD (pH = 7.4): 4.6638
• Log P: 4.689782
• 摩尔折射率: 97.8789 cm^3
• 极化性: 35.114033 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.47
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5