(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 314103
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(c(ccs1)C)CN(Cc1ccc(Oc2ncccn2)cc1)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C20H23N3O2S/c1-16-8-13-26-19(16)15-23(11-12-24-2)14-17-4-6-18(7-5-17)25-20-21-9-3-10-22-20/h3-10,13H,11-12,14-15H2,1-2H3
• InChIKey: AGSBSUPASJCEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: (2-methoxyethyl)[(3-methyl-2-thienyl)methyl][4-(pyrimidin-2-yloxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4577279
• LogD (pH = 7.4): 3.21941
• Log P: 4.274006
• 摩尔折射率: 105.039 cm^3
• 极化性: 40.29583 Å^3
• 极化表面积: 47.48 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: 3.54
• LOG S: -3.91
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9