6-(4-fluorophenyl)-7-methyl-N-(oxan-3-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 451866
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)F)cc(n1)C(=O)NC1COCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NC1CCCOC1
• InChI: InChI=1S/C19H19FN4O3/c1-23-16(12-4-6-13(20)7-5-12)10-24-9-15(22-17(24)19(23)26)18(25)21-14-3-2-8-27-11-14/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,21,25)
• InChIKey: PPQVTLBJAUSFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-7-methyl-N-(oxan-3-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-7-methyl-N-(oxan-3-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-7-methyl-8-oxo-N-(tetrahydro-2H-pyran-3-yl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0175295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2600912
• LogD (pH = 7.4): 1.2600912
• Log P: 1.2600912
• 摩尔折射率: 97.4244 cm^3
• 极化性: 36.043674 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.83
• LOG S: -2.61
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3