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

• ChemBase编号: 772760
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NC(CC)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC(CC)C)c1cc(oc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-6-8-24-17(15-9-13(4)27-14(15)5)11-23-10-16(22-18(23)20(24)26)19(25)21-12(3)7-2/h6,9-12H,1,7-8H2,2-5H3,(H,21,25)
• InChIKey: MPDWCHHLUFLYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-6-(2,5-dimethylfuran-3-yl)-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)-8-oxo-7-(prop-2-en-1-yl)-N-(sec-butyl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-(sec-butyl)-6-(2,5-dimethyl-3-furyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.052187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2653236
• LogD (pH = 7.4): 2.2653236
• Log P: 2.2653236
• 摩尔折射率: 104.6202 cm^3
• 极化性: 38.349052 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: 2.99
• LOG S: -4.44
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6