[2-(dimethylamino)ethyl](methyl)(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)amine

• ChemBase编号: 771707
• 分子式: C16H25F3N4O
• 平均质量: 346.3911096
• 单一同位素质量: 346.1980461
• SMILES: C(c1nc(ncc1)OC(CN(CCN(C)C)C)CCC=C)(F)(F)F
• Canonical SMILES: C=CCCC(Oc1nccc(n1)C(F)(F)F)CN(CCN(C)C)C
• InChI: InChI=1S/C16H25F3N4O/c1-5-6-7-13(12-23(4)11-10-22(2)3)24-15-20-9-8-14(21-15)16(17,18)19/h5,8-9,13H,1,6-7,10-12H2,2-4H3
• InChIKey: PWTCFSMEVSUGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl](methyl)(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)amine
• IUPAC传统名: [2-(dimethylamino)ethyl](methyl)(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)amine
• 别名: N,N,N'-trimethyl-N'-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]oxy}hex-5-en-1-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.064272664
• LogD (pH = 7.4): 1.5333999
• Log P: 3.3960848
• 摩尔折射率: 88.9603 cm^3
• 极化性: 33.332928 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.45
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 11