N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 455675
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: C(=O)(c1ncc(nc1)C)Nc1cc(c(NC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: Cc1cnc(cn1)C(=O)Nc1ccc(c(c1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H19ClN4O2/c1-10-8-20-14(9-19-10)15(23)21-11-5-6-13(12(18)7-11)22-16(24)17(2,3)4/h5-9H,1-4H3,(H,21,23)(H,22,24)
• InChIKey: WOAOTNBJPCJWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-5-methylpyrazine-2-carboxamide
• 别名: N-{3-chloro-4-[(2,2-dimethylpropanoyl)amino]phenyl}-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.788296
• LogD (pH = 7.4): 2.7882614
• Log P: 2.7882977
• 摩尔折射率: 94.8674 cm^3
• 极化性: 35.236755 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.74
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4