dimethyl(2-{[(1-methyl-1H-imidazol-2-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)amine

• ChemBase编号: 415736
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: c1(n(ccn1)C)CN(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nccn1C)Cc1sccc1C)C
• InChI: InChI=1S/C15H24N4S/c1-13-5-10-20-14(13)11-19(9-8-17(2)3)12-15-16-6-7-18(15)4/h5-7,10H,8-9,11-12H2,1-4H3
• InChIKey: FNFWNOMMYVVORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(1-methyl-1H-imidazol-2-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(1-methylimidazol-2-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(1-methyl-1H-imidazol-2-yl)methyl]-N'-[(3-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): -1.5439383
• LogD (pH = 7.4): 0.52857673
• Log P: 2.2624354
• 摩尔折射率: 86.342 cm^3
• 极化性: 33.0037 Å^3
• 极化表面积: 24.3 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: 2.09
• LOG S: -2.11
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7