2-[(2-methylphenyl)sulfanyl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 451040
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: N(C(=O)CSc1c(C)cccc1)C(c1ncncc1)C
• Canonical SMILES: O=C(NC(c1ccncn1)C)CSc1ccccc1C
• InChI: InChI=1S/C15H17N3OS/c1-11-5-3-4-6-14(11)20-9-15(19)18-12(2)13-7-8-16-10-17-13/h3-8,10,12H,9H2,1-2H3,(H,18,19)
• InChIKey: AIWCHRDCFISKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylphenyl)sulfanyl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(2-methylphenyl)sulfanyl]-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-[(2-methylphenyl)thio]-N-[1-(4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.085114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1494439
• LogD (pH = 7.4): 2.149465
• Log P: 2.149466
• 摩尔折射率: 82.0578 cm^3
• 极化性: 31.512798 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.29
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5