N-(furan-2-ylmethyl)-5-hydroxy-N-(3-methylbutan-2-yl)pyrazine-2-carboxamide

• ChemBase编号: 473152
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N(C(=O)c1ncc(nc1)O)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)c1cnc(cn1)O)Cc1ccco1)C)C
• InChI: InChI=1S/C15H19N3O3/c1-10(2)11(3)18(9-12-5-4-6-21-12)15(20)13-7-17-14(19)8-16-13/h4-8,10-11H,9H2,1-3H3,(H,17,19)
• InChIKey: NJOUKKIRNWFFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-hydroxy-N-(3-methylbutan-2-yl)pyrazine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-hydroxy-N-(3-methylbutan-2-yl)pyrazine-2-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.687758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.958206
• LogD (pH = 7.4): 1.9560337
• Log P: 1.9582338
• 摩尔折射率: 77.7049 cm^3
• 极化性: 29.531681 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 2.32
• LOG S: -3.29
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5