[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 830362
• 分子式: C12H19N5S
• 平均质量: 265.37776
• 单一同位素质量: 265.13611663
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1c(nns1)C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(Cc1snnc1C)C)C
• InChI: InChI=1S/C12H19N5S/c1-5-12-13-8(2)10(14-12)6-17(4)7-11-9(3)15-16-18-11/h5-7H2,1-4H3,(H,13,14)
• InChIKey: LAJULHJNUGUCQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42995793
• LogD (pH = 7.4): 1.1064401
• Log P: 1.2481648
• 摩尔折射率: 74.3783 cm^3
• 极化性: 27.856764 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.13
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5