[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 531780
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(nc(sc1C)C)C(N(Cc1ccc(n2cncc2)cc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H22N4S/c1-13(18-14(2)23-15(3)20-18)21(4)11-16-5-7-17(8-6-16)22-10-9-19-12-22/h5-10,12-13H,11H2,1-4H3
• InChIKey: IYXIPVVZTIYXLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[4-(imidazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[4-(1H-imidazol-1-yl)benzyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1017495
• LogD (pH = 7.4): 3.1282277
• Log P: 3.4802346
• 摩尔折射率: 105.8388 cm^3
• 极化性: 37.19662 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: 3.3
• LOG S: -3.39
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5