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

• ChemBase编号: 791215
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc(C#CC(O)(C)C)ccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C19H20N4O3/c1-19(2,26)7-6-13-4-3-5-14(10-13)18(25)22-8-9-23-15(17(20)24)11-21-16(23)12-22/h3-5,10-11,26H,8-9,12H2,1-2H3,(H2,20,24)
• InChIKey: HKPVENQOTDMYMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14832528
• LogD (pH = 7.4): 0.1764729
• Log P: 0.17684625
• 摩尔折射率: 95.2126 cm^3
• 极化性: 35.95909 Å^3
• 极化表面积: 101.45 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.88
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 4