N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(methylsulfanyl)benzamide

• ChemBase编号: 769719
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(C(=O)NCCc2nc(cc(n2)C)C)c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H19N3OS/c1-11-10-12(2)19-15(18-11)8-9-17-16(20)13-6-4-5-7-14(13)21-3/h4-7,10H,8-9H2,1-3H3,(H,17,20)
• InChIKey: PBGPFPKKZUFYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(methylsulfanyl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.445349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5012658
• LogD (pH = 7.4): 2.502018
• Log P: 2.5020278
• 摩尔折射率: 87.462 cm^3
• 极化性: 33.061596 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: 1.43
• LOG S: -5.01
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4