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

• ChemBase编号: 741129
• 分子式: C21H22N6O3
• 平均质量: 406.43778
• 单一同位素质量: 406.17533859
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCCn1nccc1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCn1cccn1)c1cc(oc1C)C
• InChI: InChI=1S/C21H22N6O3/c1-4-8-27-18(16-11-14(2)30-15(16)3)13-25-12-17(24-19(25)21(27)29)20(28)22-7-10-26-9-5-6-23-26/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H,22,28)
• InChIKey: XYCDMLFNDXTZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-8-oxo-7-(prop-2-en-1-yl)-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)-8-oxo-7-(prop-2-en-1-yl)-N-[2-(pyrazol-1-yl)ethyl]imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-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: 13.920223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1988665
• LogD (pH = 7.4): 1.1989974
• Log P: 1.1989992
• 摩尔折射率: 123.9212 cm^3
• 极化性: 41.09681 Å^3
• 极化表面积: 98.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.73
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 7