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

• ChemBase编号: 528259
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: C(c1cc(Oc2c(CNc3c(C(C)C)cncn3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC(c1cncnc1NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H19F3N4O/c1-13(2)17-11-24-12-27-18(17)26-10-14-5-4-8-25-19(14)28-16-7-3-6-15(9-16)20(21,22)23/h3-9,11-13H,10H2,1-2H3,(H,24,26,27)
• InChIKey: VEPHPXQMZPGQCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.956884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6914344
• LogD (pH = 7.4): 4.839094
• Log P: 4.841374
• 摩尔折射率: 102.4041 cm^3
• 极化性: 37.008972 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.09
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6