N-[4-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)phenyl]acetamide

• ChemBase编号: 35981
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: C1(=NC(C=CN1c1ccc(NC(=O)C)cc1)(C)C)S
• Canonical SMILES: CC(=O)Nc1ccc(cc1)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C14H17N3OS/c1-10(18)15-11-4-6-12(7-5-11)17-9-8-14(2,3)16-13(17)19/h4-9H,1-3H3,(H,15,18)(H,16,19)
• InChIKey: VCFWDRPTUMGCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)phenyl]acetamide
• 别名: N-[4-(2-Mercapto-4,4-dimethylpyrimidin-1(4H)-yl)phenyl]acetamide

登记号

• MDL号: MFCD12027442
• PubChem SID: 160999288
• PubChem CID: 25220166

理论计算性质

• Acid pKa: 6.8192787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5685053
• LogD (pH = 7.4): 2.1409502
• Log P: 2.6272597
• 摩尔折射率: 82.177 cm^3
• 极化性: 30.227606 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false