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

• ChemBase编号: 833365
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1nc2n(c1)cc(n(c2=O)C)c1cc(oc1C)C
• InChI: InChI=1S/C17H18N4O4/c1-9-4-12(10(2)25-9)14-8-20-7-13(16(23)21-5-11(22)6-21)18-15(20)17(24)19(14)3/h4,7-8,11,22H,5-6H2,1-3H3
• InChIKey: DXBXFLZMPDBLFM-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-methyl-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-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-[(3-hydroxyazetidin-1-yl)carbonyl]-7-methylimidazo[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): -0.34001538
• LogD (pH = 7.4): -0.34001538
• Log P: -0.34001538
• 摩尔折射率: 90.6563 cm^3
• 极化性: 33.0495 Å^3
• 极化表面积: 91.81 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: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.19
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 2