5-hydroxy-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrazine-2-carboxamide

• ChemBase编号: 341521
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n1c(onc1CCN(C(=O)c1ncc(nc1)O)C)C(C)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C13H17N5O3/c1-8(2)12-16-10(17-21-12)4-5-18(3)13(20)9-6-15-11(19)7-14-9/h6-8H,4-5H2,1-3H3,(H,15,19)
• InChIKey: FIFQJYIBWVOJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylpyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.698693
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0895981
• LogD (pH = 7.4): 1.0875059
• Log P: 1.0896248
• 摩尔折射率: 75.6193 cm^3
• 极化性: 27.792114 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.0
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5