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

• ChemBase编号: 719785
• 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)NCCc1nc[nH]c1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCc1c[nH]cn1)c1cc(oc1C)C
• InChI: InChI=1S/C21H22N6O3/c1-4-7-27-18(16-8-13(2)30-14(16)3)11-26-10-17(25-19(26)21(27)29)20(28)23-6-5-15-9-22-12-24-15/h4,8-12H,1,5-7H2,2-3H3,(H,22,24)(H,23,28)
• InChIKey: XBHNVWCFANKKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-N-[2-(1H-imidazol-4-yl)ethyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0427475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10480758
• LogD (pH = 7.4): 0.8418794
• Log P: 0.893906
• 摩尔折射率: 112.6734 cm^3
• 极化性: 41.10198 Å^3
• 极化表面积: 109.05 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: 2
• Log P: 1.22
• LOG S: -3.21
• 极化表面积: 110.22 Å^2
• 可自由旋转的化学键: 7