5-hydroxy-N-[4-methoxy-2-(2-methylpropanamido)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 770792
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: C(=O)(c1ncc(nc1)O)Nc1c(NC(=O)C(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H18N4O4/c1-9(2)15(22)20-12-6-10(24-3)4-5-11(12)19-16(23)13-7-18-14(21)8-17-13/h4-9H,1-3H3,(H,18,21)(H,19,23)(H,20,22)
• InChIKey: FMPZQMLOIIXFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[4-methoxy-2-(2-methylpropanamido)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[4-methoxy-2-(2-methylpropanamido)phenyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[2-(isobutyrylamino)-4-methoxyphenyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.795751
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.630068
• LogD (pH = 7.4): 1.6283787
• Log P: 1.6300895
• 摩尔折射率: 89.7277 cm^3
• 极化性: 32.90873 Å^3
• 极化表面积: 113.44 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: 6
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.17
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 5