5-hydroxy-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]pyrazine-2-carboxamide

• ChemBase编号: 588138
• 分子式: C13H14N4O3
• 平均质量: 274.27526
• 单一同位素质量: 274.10659033
• SMILES: c1(ncc(nc1)O)C(=O)NCCCn1c(=O)cccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCCCn1ccccc1=O
• InChI: InChI=1S/C13H14N4O3/c18-11-9-15-10(8-16-11)13(20)14-5-3-7-17-6-2-1-4-12(17)19/h1-2,4,6,8-9H,3,5,7H2,(H,14,20)(H,16,18)
• InChIKey: BMQBTSZHTCBQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[3-(2-oxopyridin-1-yl)propyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[3-(2-oxopyridin-1(2H)-yl)propyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.712552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5820936
• LogD (pH = 7.4): -0.5841459
• Log P: -0.5820674
• 摩尔折射率: 73.4801 cm^3
• 极化性: 26.791874 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: -1.78
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5