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

• ChemBase编号: 532807
• 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](CO)CC
• Canonical SMILES: CC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)CO
• InChI: InChI=1S/C18H22N4O4/c1-5-12(9-23)19-17(24)14-7-22-8-15(13-6-10(2)26-11(13)3)21(4)18(25)16(22)20-14/h6-8,12,23H,5,9H2,1-4H3,(H,19,24)/t12-/m1/s1
• InChIKey: BMINFRCIRKAXKC-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-[(2R)-1-hydroxybutan-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-[(2R)-1-hydroxybutan-2-yl]-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-N-[(1R)-1-(hydroxymethyl)propyl]-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.983516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48716384
• LogD (pH = 7.4): 0.48716375
• Log P: 0.48716384
• 摩尔折射率: 97.0012 cm^3
• 极化性: 35.587692 Å^3
• 极化表面积: 100.6 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: 2
• Log P: 1.08
• LOG S: -2.73
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 5