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

• ChemBase编号: 548599
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)C)cc(n1)C(=O)NCCn1nccc1
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)NCCn1cccn1)C
• InChI: InChI=1S/C19H20N6O3/c1-12-9-14(13(2)28-12)16-11-24-10-15(22-17(24)19(27)23(16)3)18(26)20-6-8-25-7-4-5-21-25/h4-5,7,9-11H,6,8H2,1-3H3,(H,20,26)
• InChIKey: KCCSEGJPULWRSF-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-[2-(1H-pyrazol-1-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-[2-(pyrazol-1-yl)ethyl]imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-8-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.92131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46761668
• LogD (pH = 7.4): 0.4677476
• Log P: 0.4677494
• 摩尔折射率: 114.7585 cm^3
• 极化性: 37.681816 Å^3
• 极化表面积: 98.19 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: 0.95
• LOG S: -2.79
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 5