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

• ChemBase编号: 572461
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)N[C@H](COC)C
• Canonical SMILES: COC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)C
• InChI: InChI=1S/C18H22N4O4/c1-10(9-25-5)19-17(23)14-7-22-8-15(13-6-11(2)26-12(13)3)21(4)18(24)16(22)20-14/h6-8,10H,9H2,1-5H3,(H,19,23)/t10-/m0/s1
• InChIKey: APEOKEAONMAFNV-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60776794
• LogD (pH = 7.4): 0.6077679
• Log P: 0.60776794
• 摩尔折射率: 97.2284 cm^3
• 极化性: 35.65697 Å^3
• 极化表面积: 89.6 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.71
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5