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

• ChemBase编号: 851733
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1ccc(o1)C)c1cc(oc1C)C
• InChI: InChI=1S/C22H22N4O4/c1-5-8-26-19(17-9-14(3)29-15(17)4)12-25-11-18(24-20(25)22(26)28)21(27)23-10-16-7-6-13(2)30-16/h5-7,9,11-12H,1,8,10H2,2-4H3,(H,23,27)
• InChIKey: MKGFZTOCTHXUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-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-[(5-methyl-2-furyl)methyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.734826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9536994
• LogD (pH = 7.4): 1.9536992
• Log P: 1.9536994
• 摩尔折射率: 113.082 cm^3
• 极化性: 41.074497 Å^3
• 极化表面积: 93.51 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.97
• 极化表面积: 94.68 Å^2
• 可自由旋转的化学键: 6