dimethyl[2-({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine

• ChemBase编号: 480984
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: n1(c(CN(Cc2cscc2)CCN(C)C)ccc1)c1ncccc1
• Canonical SMILES: CN(CCN(Cc1cccn1c1ccccn1)Cc1cscc1)C
• InChI: InChI=1S/C19H24N4S/c1-21(2)11-12-22(14-17-8-13-24-16-17)15-18-6-5-10-23(18)19-7-3-4-9-20-19/h3-10,13,16H,11-12,14-15H2,1-2H3
• InChIKey: RNCLZYFCJIKQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• IUPAC传统名: dimethyl[2-({[1-(pyridin-2-yl)pyrrol-2-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• 别名: N,N-dimethyl-N'-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]-N'-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37359142
• LogD (pH = 7.4): 1.9454715
• Log P: 3.696507
• 摩尔折射率: 112.1247 cm^3
• 极化性: 39.09235 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.69
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8