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

• ChemBase编号: 638294
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)c1)C(=O)N1C(CCC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCCC1C
• InChI: InChI=1S/C20H21FN4O3/c1-12-5-4-8-25(12)19(26)16-10-24-11-17(23(2)20(27)18(24)22-16)14-7-6-13(28-3)9-15(14)21/h6-7,9-12H,4-5,8H2,1-3H3
• InChIKey: ZZXJGALUNFXJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(2-methylpyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-(2-methylpyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2-fluoro-4-methoxyphenyl)-7-methyl-2-[(2-methylpyrrolidin-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): 1.7298795
• LogD (pH = 7.4): 1.7298795
• Log P: 1.7298795
• 摩尔折射率: 102.4894 cm^3
• 极化性: 37.85759 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: 1.17
• LOG S: -3.0
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3