N-(butan-2-yl)-5-hydroxy-N-(3-phenylprop-2-yn-1-yl)pyrazine-2-carboxamide

• ChemBase编号: 488504
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: C(=O)(c1ncc(nc1)O)N(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1cnc(cn1)O)CC#Cc1ccccc1)C
• InChI: InChI=1S/C18H19N3O2/c1-3-14(2)21(11-7-10-15-8-5-4-6-9-15)18(23)16-12-20-17(22)13-19-16/h4-6,8-9,12-14H,3,11H2,1-2H3,(H,20,22)
• InChIKey: IBIKDKLYBBKJJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-hydroxy-N-(3-phenylprop-2-yn-1-yl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-(3-phenylprop-2-yn-1-yl)-N-(sec-butyl)pyrazine-2-carboxamide
• 别名: N-(sec-butyl)-5-hydroxy-N-(3-phenylprop-2-yn-1-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.683037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0068302
• LogD (pH = 7.4): 3.0046341
• Log P: 3.0068583
• 摩尔折射率: 86.4743 cm^3
• 极化性: 33.36486 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.4
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6