dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino}ethyl)amine

• ChemBase编号: 750897
• 分子式: C17H22F3N3S
• 平均质量: 357.4368896
• 单一同位素质量: 357.14865338
• SMILES: C(c1ncc(CN(Cc2c(ccs2)C)CCN(C)C)cc1)(F)(F)F
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1ccc(nc1)C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3S/c1-13-6-9-24-15(13)12-23(8-7-22(2)3)11-14-4-5-16(21-10-14)17(18,19)20/h4-6,9-10H,7-8,11-12H2,1-3H3
• InChIKey: VFFIOQSNGMCMAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(3-methyl-2-thienyl)methyl]-N'-{[6-(trifluoromethyl)pyridin-3-yl]methyl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79196435
• LogD (pH = 7.4): 2.3656132
• Log P: 4.1300893
• 摩尔折射率: 92.6083 cm^3
• 极化性: 34.540607 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.02
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7