{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 839557
• 分子式: C15H16N4S
• 平均质量: 284.37934
• 单一同位素质量: 284.10956753
• SMILES: n1(cncc1)c1ccc(CN(Cc2nccs2)C)cc1
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C15H16N4S/c1-18(11-15-17-7-9-20-15)10-13-2-4-14(5-3-13)19-8-6-16-12-19/h2-9,12H,10-11H2,1H3
• InChIKey: AEFWWQIYGBTYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[4-(1H-imidazol-1-yl)phenyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24346434
• LogD (pH = 7.4): 1.9819174
• Log P: 2.1342394
• 摩尔折射率: 91.6971 cm^3
• 极化性: 31.831757 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: 2.94
• LOG S: -2.78
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5