(1H-imidazol-2-ylmethyl)(methyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 559691
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(ncc(s1)CN(Cc1ncc[nH]1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C16H18N4S/c1-12-5-3-4-6-14(12)16-19-9-13(21-16)10-20(2)11-15-17-7-8-18-15/h3-9H,10-11H2,1-2H3,(H,17,18)
• InChIKey: FAWDEHXLLREYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl)methyl{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 12.618462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9553604
• LogD (pH = 7.4): 2.8738623
• Log P: 2.923236
• 摩尔折射率: 96.6304 cm^3
• 极化性: 33.604145 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.18
• LOG S: -3.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5