2-chloro-5-acetamido-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 704284
• 分子式: C15H15ClN4O2
• 平均质量: 318.7582
• 单一同位素质量: 318.08835342
• SMILES: c1(C(=O)NCc2ncc(nc2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCc1cnc(cn1)C)Cl
• InChI: InChI=1S/C15H15ClN4O2/c1-9-6-18-12(7-17-9)8-19-15(22)13-5-11(20-10(2)21)3-4-14(13)16/h3-7H,8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: BECKIDJFOLDELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.086547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39127237
• LogD (pH = 7.4): 0.39128655
• Log P: 0.39128754
• 摩尔折射率: 84.069 cm^3
• 极化性: 31.386246 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.02
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4