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

• ChemBase编号: 317569
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCCC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCC)c1cc(oc1C)C
• InChI: InChI=1S/C19H22N4O3/c1-5-7-20-18(24)15-10-22-11-16(14-9-12(3)26-13(14)4)23(8-6-2)19(25)17(22)21-15/h6,9-11H,2,5,7-8H2,1,3-4H3,(H,20,24)
• InChIKey: PJHNBCYLUPBTPA-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-propyl-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-propylimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-8-oxo-N-propyl-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.943067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8487486
• LogD (pH = 7.4): 1.8487486
• Log P: 1.8487486
• 摩尔折射率: 100.2014 cm^3
• 极化性: 36.514175 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.04
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6