(2-methoxyethyl)[(2-methoxypyrimidin-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 723978
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(c(ccs1)C)CN(Cc1cnc(nc1)OC)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1cnc(nc1)OC
• InChI: InChI=1S/C15H21N3O2S/c1-12-4-7-21-14(12)11-18(5-6-19-2)10-13-8-16-15(20-3)17-9-13/h4,7-9H,5-6,10-11H2,1-3H3
• InChIKey: LHPJTUVFMOTQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(2-methoxypyrimidin-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)[(2-methoxypyrimidin-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amine
• 别名: (2-methoxyethyl)[(2-methoxypyrimidin-5-yl)methyl][(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46812895
• LogD (pH = 7.4): 2.1631854
• Log P: 2.6160474
• 摩尔折射率: 85.2614 cm^3
• 极化性: 32.501766 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.47
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8