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

• ChemBase编号: 432013
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)C
• InChI: InChI=1S/C17H20N4O4/c1-9(8-22)18-16(23)13-6-21-7-14(12-5-10(2)25-11(12)3)20(4)17(24)15(21)19-13/h5-7,9,22H,8H2,1-4H3,(H,18,23)/t9-/m0/s1
• InChIKey: WXISINONQLKRAX-VIFPVBQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.035358563
• LogD (pH = 7.4): -0.03535864
• Log P: -0.03535854
• 摩尔折射率: 92.4772 cm^3
• 极化性: 33.759663 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.18
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 4