7-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 706519
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(n2c(nc1)CN(C(=O)c1oc(C#CC(O)(C)C)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H18N4O4/c1-17(2,24)6-5-11-3-4-13(25-11)16(23)20-7-8-21-12(15(18)22)9-19-14(21)10-20/h3-4,9,24H,7-8,10H2,1-2H3,(H2,18,22)
• InChIKey: BHRJKUZCVUBKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.403605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8714252
• LogD (pH = 7.4): -0.84327936
• Log P: -0.842906
• 摩尔折射率: 87.481 cm^3
• 极化性: 32.92546 Å^3
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.1
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 4