[(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 675698
• 分子式: C12H18N4S
• 平均质量: 250.36312
• 单一同位素质量: 250.1252176
• SMILES: c1(n(c(nc1)C)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cnc(n1C)C
• InChI: InChI=1S/C12H18N4S/c1-9(12-13-5-6-17-12)15(3)8-11-7-14-10(2)16(11)4/h5-7,9H,8H2,1-4H3
• InChIKey: VCPOIVHVZAESAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-imidazol-5-yl)methyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: [(2,3-dimethylimidazol-4-yl)methyl](methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-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): -0.2770939
• LogD (pH = 7.4): 0.9330102
• Log P: 1.088111
• 摩尔折射率: 70.4123 cm^3
• 极化性: 26.928114 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.02
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4