N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-methylpyrazine-2-carboxamide

• ChemBase编号: 763357
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N(C(=O)c1cc(NC(=O)c2ncc(nc2)C)ccc1)c1c(cccc1C)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)Nc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H20N4O2/c1-13-6-4-7-14(2)19(13)25-20(26)16-8-5-9-17(10-16)24-21(27)18-12-22-15(3)11-23-18/h4-12H,1-3H3,(H,24,27)(H,25,26)
• InChIKey: XTCZUMHAVZRKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-methylpyrazine-2-carboxamide
• 别名: N-(3-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.13473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2657316
• LogD (pH = 7.4): 3.265658
• Log P: 3.265734
• 摩尔折射率: 107.1131 cm^3
• 极化性: 39.053917 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: 2.21
• LOG S: -3.71
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4