2-{[(4,6-dimethoxypyrimidin-2-yl)(phenyl)methyl]sulfanyl}ethan-1-amine

• ChemBase编号: 88340
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1c(cc(nc1C(c1ccccc1)SCCN)OC)OC
• Canonical SMILES: NCCSC(c1nc(OC)cc(n1)OC)c1ccccc1
• InChI: InChI=1S/C15H19N3O2S/c1-19-12-10-13(20-2)18-15(17-12)14(21-9-8-16)11-6-4-3-5-7-11/h3-7,10,14H,8-9,16H2,1-2H3
• InChIKey: XQOUJVGEKAZBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4,6-dimethoxypyrimidin-2-yl)(phenyl)methyl]sulfanyl}ethan-1-amine
• IUPAC传统名: 2-{[(4,6-dimethoxypyrimidin-2-yl)(phenyl)methyl]sulfanyl}ethanamine
• 别名: 4-[alpha-(4,6-Dimethoxypyrimidin-2-yl)benzylthio]ethylamine (mixtures of R&S forms)

登记号

• MDL号: MFCD01568037
• PubChem SID: 162075311
• PubChem CID: 4326870

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3617769
• LogD (pH = 7.4): 0.56117886
• Log P: 2.807924
• 摩尔折射率: 85.8912 cm^3
• 极化性: 33.284782 Å^3
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true