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

• ChemBase编号: 757221
• 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)NC(c1ncc[nH]1)C
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)NC(c1ncc[nH]1)C)C
• InChI: InChI=1S/C19H20N6O3/c1-10-7-13(12(3)28-10)15-9-25-8-14(23-17(25)19(27)24(15)4)18(26)22-11(2)16-20-5-6-21-16/h5-9,11H,1-4H3,(H,20,21)(H,22,26)
• InChIKey: KGDGYFWFKKARTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.52362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.109329246
• LogD (pH = 7.4): 0.4647038
• Log P: 0.48610222
• 摩尔折射率: 103.1544 cm^3
• 极化性: 37.686058 Å^3
• 极化表面积: 109.05 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: 0.59
• LOG S: -2.48
• 极化表面积: 110.22 Å^2
• 可自由旋转的化学键: 4