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

• ChemBase编号: 448579
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)cc(n1)C(=O)NC(CC)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC(CC)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H24N4O3/c1-5-11-25-18(15-7-9-16(28-4)10-8-15)13-24-12-17(23-19(24)21(25)27)20(26)22-14(3)6-2/h5,7-10,12-14H,1,6,11H2,2-4H3,(H,22,26)
• InChIKey: PWCKCHALPQBUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5682843
• LogD (pH = 7.4): 2.568284
• Log P: 2.5682843
• 摩尔折射率: 108.2706 cm^3
• 极化性: 40.450584 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.41
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7