6-(4-methoxyphenyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 595314
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)cc(n1)C(=O)NC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC)c1ccc(cc1)OC
• InChI: InChI=1S/C18H18N4O3/c1-4-9-22-15(12-5-7-13(25-3)8-6-12)11-21-10-14(17(23)19-2)20-16(21)18(22)24/h4-8,10-11H,1,9H2,2-3H3,(H,19,23)
• InChIKey: UTUSDLAXGBNNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-methoxyphenyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(4-methoxyphenyl)-N-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.840282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2723788
• LogD (pH = 7.4): 1.2723787
• Log P: 1.2723788
• 摩尔折射率: 94.5792 cm^3
• 极化性: 34.939163 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.9
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5