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

• ChemBase编号: 698589
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)c1)C(=O)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C)C)O
• InChI: InChI=1S/C22H28N4O4/c1-13(2)7-8-26-19(17-9-15(4)30-16(17)5)12-25-11-18(23-20(25)22(26)29)21(28)24(6)10-14(3)27/h7,9,11-12,14,27H,8,10H2,1-6H3
• InChIKey: VRUJAEDWTKXHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-(2-hydroxypropyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-N-(2-hydroxypropyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2,5-dimethyl-3-furyl)-N-(2-hydroxypropyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.268569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5495636
• LogD (pH = 7.4): 1.5495636
• Log P: 1.5495636
• 摩尔折射率: 116.4921 cm^3
• 极化性: 42.66695 Å^3
• 极化表面积: 91.81 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: 1.95
• LOG S: -3.87
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 6