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

• ChemBase编号: 399112
• 分子式: C13H19N3S
• 平均质量: 249.37506
• 单一同位素质量: 249.12996862
• SMILES: c1(n(ccn1)CC)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CCn1ccnc1CN(Cc1sccc1C)C
• InChI: InChI=1S/C13H19N3S/c1-4-16-7-6-14-13(16)10-15(3)9-12-11(2)5-8-17-12/h5-8H,4,9-10H2,1-3H3
• InChIKey: KXNBGNDEDXMMER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1709268
• LogD (pH = 7.4): 2.449386
• Log P: 2.6005988
• 摩尔折射率: 73.0715 cm^3
• 极化性: 27.792183 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.9
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5