6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(piperidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 506351
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1)cc(n(c2=O)C)c1cc(oc1C)C)N1CCCCC1
• InChI: InChI=1S/C19H22N4O3/c1-12-9-14(13(2)26-12)16-11-23-10-15(20-17(23)19(25)21(16)3)18(24)22-7-5-4-6-8-22/h9-11H,4-8H2,1-3H3
• InChIKey: UCYFLUNLXBVUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(piperidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3122107
• LogD (pH = 7.4): 1.3122107
• Log P: 1.3122107
• 摩尔折射率: 98.8048 cm^3
• 极化性: 36.043205 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.87
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 2