5-hydroxy-N-(5-methyl-2-pentanamidophenyl)pyrazine-2-carboxamide

• ChemBase编号: 730101
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(c1ncc(nc1)O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: Cc1cc(NC(=O)c2cnc(cn2)O)c(cc1)NC(=O)CCCC
• InChI: InChI=1S/C17H20N4O3/c1-3-4-5-15(22)20-12-7-6-11(2)8-13(12)21-17(24)14-9-19-16(23)10-18-14/h6-10H,3-5H2,1-2H3,(H,19,23)(H,20,22)(H,21,24)
• InChIKey: HVQPQGHGIRNPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-(5-methyl-2-pentanamidophenyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-(5-methyl-2-pentanamidophenyl)pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[5-methyl-2-(pentanoylamino)phenyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8152075
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6473126
• LogD (pH = 7.4): 2.6456947
• Log P: 2.6473331
• 摩尔折射率: 92.9332 cm^3
• 极化性: 33.958553 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.99
• LOG S: -4.15
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6