[(1-methyl-1H-imidazol-2-yl)methyl](2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 619551
• 分子式: C15H23N3S
• 平均质量: 277.42822
• 单一同位素质量: 277.16126875
• SMILES: c1(n(ccn1)C)CN(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1nccn1C)Cc1sccc1C)C
• InChI: InChI=1S/C15H23N3S/c1-12(2)9-18(10-14-13(3)5-8-19-14)11-15-16-6-7-17(15)4/h5-8,12H,9-11H2,1-4H3
• InChIKey: SGPGJPKHZIPUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl](2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(1-methylimidazol-2-yl)methyl](2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-methyl-2-thienyl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2525902
• LogD (pH = 7.4): 2.8957863
• Log P: 3.488094
• 摩尔折射率: 82.0671 cm^3
• 极化性: 31.477499 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.9
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6