N-methyl-2-[4-(methylsulfanyl)phenyl]-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 663708
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: C(=O)(N(Cc1nccnc1)C)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N(Cc1nccnc1)C
• InChI: InChI=1S/C15H17N3OS/c1-18(11-13-10-16-7-8-17-13)15(19)9-12-3-5-14(20-2)6-4-12/h3-8,10H,9,11H2,1-2H3
• InChIKey: OCDUTAQHCYXVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(methylsulfanyl)phenyl]-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[4-(methylsulfanyl)phenyl]-N-(pyrazin-2-ylmethyl)acetamide
• 别名: N-methyl-2-[4-(methylthio)phenyl]-N-(pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.250218
• LogD (pH = 7.4): 1.2502209
• Log P: 1.2502209
• 摩尔折射率: 81.5167 cm^3
• 极化性: 31.58109 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 0.76
• LOG S: -1.95
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5