6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 340172
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)c1)C(=O)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1F)OC
• InChI: InChI=1S/C22H23FN4O3/c1-4-6-14-7-5-10-27(14)21(28)18-12-26-13-19(25(2)22(29)20(26)24-18)16-9-8-15(30-3)11-17(16)23/h5,7-9,11-14H,4,6,10H2,1-3H3
• InChIKey: XGEKEWHUCPVLAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(2-propyl-2,5-dihydropyrrole-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6468637
• LogD (pH = 7.4): 2.646864
• Log P: 2.646864
• 摩尔折射率: 112.423 cm^3
• 极化性: 41.27064 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.05
• LOG S: -3.94
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5