[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 381603
• 分子式: C16H20N4S2
• 平均质量: 332.4868
• 单一同位素质量: 332.11293866
• SMILES: c1(nc(sc1C)C)C(N(Cc1n(c2nccs2)ccc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cccn1c1nccs1
• InChI: InChI=1S/C16H20N4S2/c1-11(15-12(2)22-13(3)18-15)19(4)10-14-6-5-8-20(14)16-17-7-9-21-16/h5-9,11H,10H2,1-4H3
• InChIKey: JNHDRFOJITXRQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4084477
• LogD (pH = 7.4): 3.7889946
• Log P: 3.9416327
• 摩尔折射率: 102.202 cm^3
• 极化性: 35.198265 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: 2.9
• LOG S: -3.09
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5