5-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 727456
• 分子式: C12H12N4O3
• 平均质量: 260.24868
• 单一同位素质量: 260.09094026
• SMILES: c1(C(=O)NCc2nccc(c2)OC)ncc(nc1)O
• Canonical SMILES: COc1ccnc(c1)CNC(=O)c1ncc(nc1)O
• InChI: InChI=1S/C12H12N4O3/c1-19-9-2-3-13-8(4-9)5-16-12(18)10-6-15-11(17)7-14-10/h2-4,6-7H,5H2,1H3,(H,15,17)(H,16,18)
• InChIKey: AUYRJLZLPGPWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(4-methoxypyridin-2-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.70749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5921619
• LogD (pH = 7.4): -0.28846738
• Log P: -0.28043884
• 摩尔折射率: 66.0384 cm^3
• 极化性: 25.117983 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.35
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 4