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

• ChemBase编号: 557585
• 分子式: C20H19FN6O3
• 平均质量: 410.4016632
• 单一同位素质量: 410.15026672
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H19FN6O3/c1-26-17(14-4-3-13(30-2)7-15(14)21)10-27-9-16(25-18(27)20(26)29)19(28)23-6-5-12-8-22-11-24-12/h3-4,7-11H,5-6H2,1-2H3,(H,22,24)(H,23,28)
• InChIKey: IFBKUMDDQUTXNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18077974
• LogD (pH = 7.4): 0.5562921
• Log P: 0.6083187
• 摩尔折射率: 107.3775 cm^3
• 极化性: 39.50791 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.76
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 6