N-[3-(tert-butylcarbamoyl)-2-methylphenyl]pyrazine-2-carboxamide

• ChemBase编号: 647134
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(c1c(c(NC(=O)c2nccnc2)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(c1nccnc1)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H20N4O2/c1-11-12(15(22)21-17(2,3)4)6-5-7-13(11)20-16(23)14-10-18-8-9-19-14/h5-10H,1-4H3,(H,20,23)(H,21,22)
• InChIKey: MZRQTANKIPVBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]pyrazine-2-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.039061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.657332
• LogD (pH = 7.4): 1.6572387
• Log P: 1.6573335
• 摩尔折射率: 89.7276 cm^3
• 极化性: 33.124214 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: 0.97
• LOG S: -2.3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4