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

• ChemBase编号: 544240
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: n1(c(CN(Cc2c(ccs2)C)CCN(C)C)ccc1)c1ncccc1
• Canonical SMILES: CN(CCN(Cc1cccn1c1ccccn1)Cc1sccc1C)C
• InChI: InChI=1S/C20H26N4S/c1-17-9-14-25-19(17)16-23(13-12-22(2)3)15-18-7-6-11-24(18)20-8-4-5-10-21-20/h4-11,14H,12-13,15-16H2,1-3H3
• InChIKey: IOVAPUAMRDYVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(3-methylthiophen-2-yl)methyl]({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(3-methyl-2-thienyl)methyl]-N'-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]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): 0.9237345
• LogD (pH = 7.4): 2.5215957
• Log P: 4.3423676
• 摩尔折射率: 116.95 cm^3
• 极化性: 40.854153 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: 3.98
• LOG S: -4.18
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8