6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-(oxolan-3-ylmethyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 496678
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCC1COCC1
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)NCC1COCC1)C
• InChI: InChI=1S/C19H22N4O4/c1-11-6-14(12(2)27-11)16-9-23-8-15(21-17(23)19(25)22(16)3)18(24)20-7-13-4-5-26-10-13/h6,8-9,13H,4-5,7,10H2,1-3H3,(H,20,24)
• InChIKey: PEKZZMJAXUMKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-(oxolan-3-ylmethyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-(oxolan-3-ylmethyl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-8-oxo-N-(tetrahydrofuran-3-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.938997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25694332
• LogD (pH = 7.4): 0.25694326
• Log P: 0.25694335
• 摩尔折射率: 100.3598 cm^3
• 极化性: 36.773266 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.49
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4