[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 747409
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(nc[nH]1)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(Cc1[nH]cnc1C)C)C
• InChI: InChI=1S/C13H20N4S/c1-8-12(15-7-14-8)6-17(5)9(2)13-10(3)18-11(4)16-13/h7,9H,6H2,1-5H3,(H,14,15)
• InChIKey: VIBSGLMALHQJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.055437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20391876
• LogD (pH = 7.4): 1.5602226
• Log P: 1.6499714
• 摩尔折射率: 75.3142 cm^3
• 极化性: 28.685694 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.62
• LOG S: -1.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4