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

• ChemBase编号: 629099
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC=C(C)C
• InChI: InChI=1S/C20H21FN4O3/c1-12(2)7-8-25-17(14-6-5-13(28-4)9-15(14)21)11-24-10-16(19(26)22-3)23-18(24)20(25)27/h5-7,9-11H,8H2,1-4H3,(H,22,26)
• InChIKey: YYVBHWCCCUIQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-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-(2-fluoro-4-methoxyphenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-fluoro-4-methoxyphenyl)-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: 13.840247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.045077
• LogD (pH = 7.4): 2.0450768
• Log P: 2.045077
• 摩尔折射率: 104.7511 cm^3
• 极化性: 38.32316 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.25
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5