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

• ChemBase编号: 648166
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCCNC1=O)c1cc(oc1C)C
• InChI: InChI=1S/C21H23N5O4/c1-4-8-26-17(14-9-12(2)30-13(14)3)11-25-10-16(23-18(25)21(26)29)20(28)24-15-6-5-7-22-19(15)27/h4,9-11,15H,1,5-8H2,2-3H3,(H,22,27)(H,24,28)
• InChIKey: YBQAAXXUYOHNOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48188877
• LogD (pH = 7.4): 0.4818882
• Log P: 0.48188877
• 摩尔折射率: 111.0186 cm^3
• 极化性: 40.73109 Å^3
• 极化表面积: 109.47 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: 0.04
• LOG S: -3.53
• 极化表面积: 110.64 Å^2
• 可自由旋转的化学键: 5