N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 606845
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: n1c([nH]cc1C)CNC(=O)CSc1ncccc1
• Canonical SMILES: O=C(NCc1[nH]cc(n1)C)CSc1ccccn1
• InChI: InChI=1S/C12H14N4OS/c1-9-6-14-10(16-9)7-15-11(17)8-18-12-4-2-3-5-13-12/h2-6H,7-8H2,1H3,(H,14,16)(H,15,17)
• InChIKey: AJCUIJPVNCOVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(pyridin-2-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.807901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2630868
• LogD (pH = 7.4): 0.35266948
• Log P: 0.37217063
• 摩尔折射率: 71.4105 cm^3
• 极化性: 27.405857 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.35
• LOG S: -2.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5