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

• ChemBase编号: 621141
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: C(c1cc(Oc2c(CNc3ncncc3CCC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCCc1cncnc1NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c1-2-5-14-11-24-13-27-18(14)26-12-15-6-4-9-25-19(15)28-17-8-3-7-16(10-17)20(21,22)23/h3-4,6-11,13H,2,5,12H2,1H3,(H,24,26,27)
• InChIKey: OEWAIWYCGIWJBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.057531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8386955
• LogD (pH = 7.4): 4.9964542
• Log P: 4.998924
• 摩尔折射率: 102.4565 cm^3
• 极化性: 37.00949 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.24
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 7