6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 510811
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)cc(n1)C(=O)N
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H20N4O3/c1-10(2)5-6-22-15(13-7-11(3)25-12(13)4)9-21-8-14(16(19)23)20-17(21)18(22)24/h5,7-9H,6H2,1-4H3,(H2,19,23)
• InChIKey: CNMRTKXCCOTQON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.476526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3757385
• LogD (pH = 7.4): 1.3757387
• Log P: 1.3757385
• 摩尔折射率: 95.9876 cm^3
• 极化性: 34.680492 Å^3
• 极化表面积: 94.36 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.85
• 极化表面积: 95.53 Å^2
• 可自由旋转的化学键: 4