dimethyl[2-({[4-(pyrimidin-5-yl)phenyl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine

• ChemBase编号: 566051
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: c1(cscc1)CN(Cc1ccc(c2cncnc2)cc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1ccc(cc1)c1cncnc1)C
• InChI: InChI=1S/C20H24N4S/c1-23(2)8-9-24(14-18-7-10-25-15-18)13-17-3-5-19(6-4-17)20-11-21-16-22-12-20/h3-7,10-12,15-16H,8-9,13-14H2,1-2H3
• InChIKey: MEIZSCXMLWHKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[4-(pyrimidin-5-yl)phenyl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• IUPAC传统名: dimethyl[2-({[4-(pyrimidin-5-yl)phenyl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• 别名: N,N-dimethyl-N'-(4-pyrimidin-5-ylbenzyl)-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): -0.1883319
• LogD (pH = 7.4): 1.3891279
• Log P: 3.1619172
• 摩尔折射率: 106.1387 cm^3
• 极化性: 41.882477 Å^3
• 极化表面积: 32.26 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: 3.23
• LOG S: -3.52
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8