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

• ChemBase编号: 630711
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCCO
• Canonical SMILES: Cn1c(cn2c(c1=O)nc(c2)C(=O)NCCO)c1cc(oc1C)C
• InChI: InChI=1S/C16H18N4O4/c1-9-6-11(10(2)24-9)13-8-20-7-12(15(22)17-4-5-21)18-14(20)16(23)19(13)3/h6-8,21H,4-5H2,1-3H3,(H,17,22)
• InChIKey: XJSMWKZBAOKQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.903256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4519336
• LogD (pH = 7.4): -0.45193368
• Log P: -0.45193356
• 摩尔折射率: 88.0584 cm^3
• 极化性: 31.9334 Å^3

Provided by Chembridge

• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.09