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

• ChemBase编号: 847287
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)C
• InChI: InChI=1S/C18H19FN4O3/c1-4-7-20-17(24)14-9-23-10-15(22(2)18(25)16(23)21-14)12-6-5-11(26-3)8-13(12)19/h5-6,8-10H,4,7H2,1-3H3,(H,20,24)
• InChIKey: ALTOJPQRTCGGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-propyl-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-propylimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-N-propyl-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.944147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5631613
• LogD (pH = 7.4): 1.5631611
• Log P: 1.5631613
• 摩尔折射率: 94.9055 cm^3
• 极化性: 34.913265 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: 1.73
• LOG S: -3.29
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5