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

• ChemBase编号: 401420
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: n1(c(CN(Cc2cscc2)CCN(C)C)ccc1)c1ncccn1
• Canonical SMILES: CN(CCN(Cc1cccn1c1ncccn1)Cc1cscc1)C
• InChI: InChI=1S/C18H23N5S/c1-21(2)10-11-22(13-16-6-12-24-15-16)14-17-5-3-9-23(17)18-19-7-4-8-20-18/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: QMNXJKVWJZSNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• IUPAC传统名: dimethyl[2-({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• 别名: N,N-dimethyl-N'-[(1-pyrimidin-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2387689
• LogD (pH = 7.4): 1.3264767
• Log P: 3.0749977
• 摩尔折射率: 110.5784 cm^3
• 极化性: 38.197453 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: 2.58
• LOG S: -2.88
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8