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

• ChemBase编号: 575886
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)C)C
• InChI: InChI=1S/C19H21FN4O3/c1-5-11(2)21-18(25)15-9-24-10-16(23(3)19(26)17(24)22-15)13-7-6-12(27-4)8-14(13)20/h6-11H,5H2,1-4H3,(H,21,25)
• InChIKey: ZXIPXCYVFRATNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9797363
• LogD (pH = 7.4): 1.9797362
• Log P: 1.9797363
• 摩尔折射率: 99.3243 cm^3
• 极化性: 36.741444 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: 2.07
• LOG S: -3.68
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5