4-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 505101
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(nc(sc1C)C)C(N(Cc1cn(c(c1)C#N)CC)C)C
• Canonical SMILES: N#Cc1cc(cn1CC)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H22N4S/c1-6-20-10-14(7-15(20)8-17)9-19(5)11(2)16-12(3)21-13(4)18-16/h7,10-11H,6,9H2,1-5H3
• InChIKey: ARWWNQQGWQZWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6230992
• LogD (pH = 7.4): 3.001616
• Log P: 3.1535356
• 摩尔折射率: 87.8936 cm^3
• 极化性: 33.246002 Å^3
• 极化表面积: 44.85 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: 2.62
• LOG S: -2.9
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 5