(2-methoxyethyl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})(thiophen-2-ylmethyl)amine

• ChemBase编号: 527502
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1(c(CN(Cc2sccc2)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCN(Cc1cccn1c1ncccn1)Cc1cccs1
• InChI: InChI=1S/C17H20N4OS/c1-22-11-10-20(14-16-6-3-12-23-16)13-15-5-2-9-21(15)17-18-7-4-8-19-17/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: SPRKMXQRYKKDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})(thiophen-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})(thiophen-2-ylmethyl)amine
• 别名: (2-methoxyethyl)[(1-pyrimidin-2-yl-1H-pyrrol-2-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): 0.685442
• LogD (pH = 7.4): 2.4483225
• Log P: 3.141817
• 摩尔折射率: 103.3869 cm^3
• 极化性: 35.522854 Å^3
• 极化表面积: 43.18 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: 2.23
• LOG S: -2.49
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8