dimethyl(2-{[(6-methylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)amine

• ChemBase编号: 458540
• 分子式: C17H25N3S
• 平均质量: 303.4655
• 单一同位素质量: 303.17691882
• SMILES: s1c(ccc1C)CN(Cc1nc(ccc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccc(s1)C)Cc1cccc(n1)C)C
• InChI: InChI=1S/C17H25N3S/c1-14-6-5-7-16(18-14)12-20(11-10-19(3)4)13-17-9-8-15(2)21-17/h5-9H,10-13H2,1-4H3
• InChIKey: WKSYZZKMGFEKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(6-methylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(6-methylpyridin-2-yl)methyl][(5-methylthiophen-2-yl)methyl]amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(6-methylpyridin-2-yl)methyl]-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): -0.14039873
• LogD (pH = 7.4): 1.4890012
• Log P: 3.211672
• 摩尔折射率: 91.091 cm^3
• 极化性: 35.311455 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -1.92
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7