[(2-ethylpyrimidin-5-yl)methyl]({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine

• ChemBase编号: 785801
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: C(c1cc(Oc2c(CNCc3cnc(nc3)CC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)CNCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c1-2-18-26-11-14(12-27-18)10-24-13-15-5-4-8-25-19(15)28-17-7-3-6-16(9-17)20(21,22)23/h3-9,11-12,24H,2,10,13H2,1H3
• InChIKey: ZJJDITXPIPZWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-5-yl)methyl]({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(2-ethylpyrimidin-5-yl)methyl]({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine
• 别名: 1-(2-ethyl-5-pyrimidinyl)-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.007714
• LogD (pH = 7.4): 3.7053473
• Log P: 4.179982
• 摩尔折射率: 100.2053 cm^3
• 极化性: 37.375492 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.39
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6