5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}furan-2-carboxamide

• ChemBase编号: 417276
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n12c(ncc1CNC(=O)c1oc(C#CC(O)(C)C)cc1)cncc2
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C17H16N4O3/c1-17(2,23)6-5-13-3-4-14(24-13)16(22)20-10-12-9-19-15-11-18-7-8-21(12)15/h3-4,7-9,11,23H,10H2,1-2H3,(H,20,22)
• InChIKey: JJWRIZPEBZJYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{imidazo[1,2-a]pyrazin-3-ylmethyl}furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.467097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3572764
• LogD (pH = 7.4): -0.35546225
• Log P: -0.3554387
• 摩尔折射率: 86.0179 cm^3
• 极化性: 32.316944 Å^3
• 极化表面积: 92.66 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: 0.65
• LOG S: -2.12
• 极化表面积: 92.66 Å^2
• 可自由旋转的化学键: 5