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

• ChemBase编号: 607552
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)c1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H19FN4O3/c1-22-16(13-6-5-12(27-2)9-14(13)20)11-24-10-15(21-17(24)19(22)26)18(25)23-7-3-4-8-23/h5-6,9-11H,3-4,7-8H2,1-2H3
• InChIKey: XSXXZIKOWHHGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(pyrrolidin-1-ylcarbonyl)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): 1.3133044
• LogD (pH = 7.4): 1.3133044
• Log P: 1.3133044
• 摩尔折射率: 98.0706 cm^3
• 极化性: 36.029427 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3