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

• ChemBase编号: 88332
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1c(nc(cc1OC)OC)C(c1ccccc1)Sc1ccc(cc1)N
• Canonical SMILES: COc1cc(OC)nc(n1)C(c1ccccc1)Sc1ccc(cc1)N
• InChI: InChI=1S/C19H19N3O2S/c1-23-16-12-17(24-2)22-19(21-16)18(13-6-4-3-5-7-13)25-15-10-8-14(20)9-11-15/h3-12,18H,20H2,1-2H3
• InChIKey: NZRFMXYVJFBNEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01568030
• PubChem SID: 162075305
• PubChem CID: 4176632

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5181427
• LogD (pH = 7.4): 4.5325785
• Log P: 4.5327654
• 摩尔折射率: 102.3638 cm^3
• 极化性: 38.786663 Å^3
• 极化表面积: 70.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true