4-{[(4,6-dimethoxypyrimidin-2-yl)methyl]sulfanyl}aniline

• ChemBase编号: 88474
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1c(nc(cc1OC)OC)CSc1ccc(cc1)N
• Canonical SMILES: COc1cc(OC)nc(n1)CSc1ccc(cc1)N
• InChI: InChI=1S/C13H15N3O2S/c1-17-12-7-13(18-2)16-11(15-12)8-19-10-5-3-9(14)4-6-10/h3-7H,8,14H2,1-2H3
• InChIKey: OQTNXOYKOTUIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4,6-dimethoxypyrimidin-2-yl)methyl]sulfanyl}aniline
• IUPAC传统名: 4-{[(4,6-dimethoxypyrimidin-2-yl)methyl]sulfanyl}aniline
• 别名: 4-[(4,6-Dimethoxypyrimidin-2-yl)methylthio]benzamine

登记号

• MDL号: MFCD01319442
• PubChem SID: 162075422
• PubChem CID: 4356550

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6188235
• LogD (pH = 7.4): 2.6320417
• Log P: 2.6322129
• 摩尔折射率: 78.0059 cm^3
• 极化性: 29.2017 Å^3
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true