(2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(thiophen-2-ylmethyl)amine

• ChemBase编号: 638865
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(ncc(cn1)CN(Cc1sccc1)CCOC)c1cc(ccc1)C
• Canonical SMILES: COCCN(Cc1cccs1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H23N3OS/c1-16-5-3-6-18(11-16)20-21-12-17(13-22-20)14-23(8-9-24-2)15-19-7-4-10-25-19/h3-7,10-13H,8-9,14-15H2,1-2H3
• InChIKey: MKQPUWRJECKFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(thiophen-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(thiophen-2-ylmethyl)amine
• 别名: (2-methoxyethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4342632
• LogD (pH = 7.4): 4.0385556
• Log P: 4.3477225
• 摩尔折射率: 114.2633 cm^3
• 极化性: 40.25467 Å^3
• 极化表面积: 38.25 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: 3.59
• LOG S: -3.83
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8