6-(4-fluorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 663976
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)cc(n1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)F)CC=C(C)C
• InChI: InChI=1S/C19H19FN4O2/c1-12(2)8-9-24-16(13-4-6-14(20)7-5-13)11-23-10-15(18(25)21-3)22-17(23)19(24)26/h4-8,10-11H,9H2,1-3H3,(H,21,25)
• InChIKey: AIOUDKGJVDUKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.840281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2027483
• LogD (pH = 7.4): 2.202748
• Log P: 2.2027483
• 摩尔折射率: 98.2879 cm^3
• 极化性: 35.778484 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.99
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 4