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

• ChemBase编号: 328199
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(ncccn1)Oc1cc(CN(Cc2cscc2)CCN(C)C)ccc1
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1cccc(c1)Oc1ncccn1)C
• InChI: InChI=1S/C20H24N4OS/c1-23(2)10-11-24(15-18-7-12-26-16-18)14-17-5-3-6-19(13-17)25-20-21-8-4-9-22-20/h3-9,12-13,16H,10-11,14-15H2,1-2H3
• InChIKey: UTVSSTSEGBWPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[3-(pyrimidin-2-yloxy)phenyl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• IUPAC传统名: dimethyl[2-({[3-(pyrimidin-2-yloxy)phenyl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• 别名: N,N-dimethyl-N'-[3-(pyrimidin-2-yloxy)benzyl]-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): 0.3698318
• LogD (pH = 7.4): 1.9386832
• Log P: 3.693765
• 摩尔折射率: 107.1893 cm^3
• 极化性: 41.214653 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.81
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9