4-ethoxy-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 497778
• 分子式: C13H14F3N5O
• 平均质量: 313.2783696
• 单一同位素质量: 313.11504475
• SMILES: n1c(nccc1OCC)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCOc1ccnc(n1)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O/c1-3-22-11-4-5-17-12(21-11)18-7-10-19-8(2)6-9(20-10)13(14,15)16/h4-6H,3,7H2,1-2H3,(H,17,18,21)
• InChIKey: XKIKXBSGCOLFSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.04743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6351366
• LogD (pH = 7.4): 2.6944127
• Log P: 2.6952302
• 摩尔折射率: 75.3682 cm^3
• 极化性: 26.714766 Å^3
• 极化表面积: 72.82 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.56
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5