6-(2,5-dimethylfuran-3-yl)-7-methyl-8-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 472149
• 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)NCCc1c[nH]nc1
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)NCCc1c[nH]nc1)C
• InChI: InChI=1S/C19H20N6O3/c1-11-6-14(12(2)28-11)16-10-25-9-15(23-17(25)19(27)24(16)3)18(26)20-5-4-13-7-21-22-8-13/h6-10H,4-5H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: IYJHQEHYZNUNKI-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-4-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-(1H-pyrazol-4-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-4-yl)ethyl]-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.780998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5553458
• LogD (pH = 7.4): 0.55548483
• Log P: 0.55548674
• 摩尔折射率: 104.8211 cm^3
• 极化性: 37.680523 Å^3
• 极化表面积: 109.05 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: 0.81
• LOG S: -2.67
• 极化表面积: 110.22 Å^2
• 可自由旋转的化学键: 5