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

• ChemBase编号: 635491
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC)c1cc(oc1C)C
• InChI: InChI=1S/C17H18N4O3/c1-5-6-21-14(12-7-10(2)24-11(12)3)9-20-8-13(16(22)18-4)19-15(20)17(21)23/h5,7-9H,1,6H2,2-4H3,(H,18,22)
• InChIKey: VFVFGRNPBSTEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9694182
• LogD (pH = 7.4): 0.9694181
• Log P: 0.9694183
• 摩尔折射率: 90.9288 cm^3
• 极化性: 32.847797 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.93
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 4