N-(4-methoxy-3-pentanamidophenyl)pyrazine-2-carboxamide

• ChemBase编号: 573583
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(c1nccnc1)Nc1cc(NC(=O)CCCC)c(cc1)OC
• Canonical SMILES: CCCCC(=O)Nc1cc(ccc1OC)NC(=O)c1nccnc1
• InChI: InChI=1S/C17H20N4O3/c1-3-4-5-16(22)21-13-10-12(6-7-15(13)24-2)20-17(23)14-11-18-8-9-19-14/h6-11H,3-5H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: DPCVLIUSAGOBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-3-pentanamidophenyl)pyrazine-2-carboxamide
• IUPAC传统名: N-(4-methoxy-3-pentanamidophenyl)pyrazine-2-carboxamide
• 别名: N-[4-methoxy-3-(pentanoylamino)phenyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.309545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6853476
• LogD (pH = 7.4): 1.6852976
• Log P: 1.6853484
• 摩尔折射率: 92.0608 cm^3
• 极化性: 34.097706 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.85
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7