dimethyl(2-{[(5-methylthiophen-2-yl)methyl]({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amino}ethyl)amine

• ChemBase编号: 582547
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: n1(c(CN(Cc2sc(cc2)C)CCN(C)C)ccc1)c1ncccn1
• Canonical SMILES: CN(CCN(Cc1cccn1c1ncccn1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H25N5S/c1-16-7-8-18(25-16)15-23(13-12-22(2)3)14-17-6-4-11-24(17)19-20-9-5-10-21-19/h4-11H,12-15H2,1-3H3
• InChIKey: LBLDHHBYIVXQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(5-methylthiophen-2-yl)methyl]({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(5-methylthiophen-2-yl)methyl]({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(5-methyl-2-thienyl)methyl]-N'-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47019744
• LogD (pH = 7.4): 2.056634
• Log P: 3.8532977
• 摩尔折射率: 115.4188 cm^3
• 极化性: 39.962128 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.41
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8