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

• ChemBase编号: 354476
• 分子式: C12H18N4S
• 平均质量: 250.36312
• 单一同位素质量: 250.1252176
• SMILES: c1(n(ccn1)CC)CN(C(c1nccs1)C)C
• Canonical SMILES: CCn1ccnc1CN(C(c1nccs1)C)C
• InChI: InChI=1S/C12H18N4S/c1-4-16-7-5-13-11(16)9-15(3)10(2)12-14-6-8-17-12/h5-8,10H,4,9H2,1-3H3
• InChIKey: FSQUKLYPIBRFBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8622517
• LogD (pH = 7.4): 1.4547409
• Log P: 1.4750196
• 摩尔折射率: 70.1697 cm^3
• 极化性: 27.005278 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.97
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5