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

• ChemBase编号: 434738
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)c1)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)CC=C(C)C
• InChI: InChI=1S/C21H24N4O4/c1-12(2)5-6-25-18(16-7-13(3)29-14(16)4)11-23-10-17(22-19(23)21(25)28)20(27)24-8-15(26)9-24/h5,7,10-11,15,26H,6,8-9H2,1-4H3
• InChIKey: KZIOOJUPTXUFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-(3-hydroxyazetidine-1-carbonyl)-7-(3-methylbut-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-(3-hydroxyazetidine-1-carbonyl)-7-(3-methylbut-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-[(3-hydroxyazetidin-1-yl)carbonyl]-7-(3-methylbut-2-en-1-yl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 14.754456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0212307
• LogD (pH = 7.4): 1.0212307
• Log P: 1.0212307
• 摩尔折射率: 109.7745 cm^3
• 极化性: 40.116688 Å^3
• 极化表面积: 91.81 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.95
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 4