(2-{[(5-ethylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine

• ChemBase编号: 574459
• 分子式: C18H27N3S
• 平均质量: 317.49208
• 单一同位素质量: 317.19256888
• SMILES: s1c(ccc1C)CN(Cc1ncc(cc1)CC)CCN(C)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccc(s1)C)CCN(C)C
• InChI: InChI=1S/C18H27N3S/c1-5-16-7-8-17(19-12-16)13-21(11-10-20(3)4)14-18-9-6-15(2)22-18/h6-9,12H,5,10-11,13-14H2,1-4H3
• InChIKey: LCYQWWJVSJAMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(5-ethylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(5-ethylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)dimethylamine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N',N'-dimethyl-N-[(5-methyl-2-thienyl)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): 0.72145367
• LogD (pH = 7.4): 2.3159246
• Log P: 4.038292
• 摩尔折射率: 96.1417 cm^3
• 极化性: 37.15535 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: 3.82
• LOG S: -2.47
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8