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

• ChemBase编号: 466427
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C
• InChI: InChI=1S/C20H24N4O3/c1-12-6-5-7-23(9-12)19(25)16-10-24-11-17(15-8-13(2)27-14(15)3)22(4)20(26)18(24)21-16/h8,10-12H,5-7,9H2,1-4H3
• InChIKey: RYWJZWQAPTYZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(3-methylpiperidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(3-methylpiperidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-2-[(3-methylpiperidin-1-yl)carbonyl]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): 1.6771834
• LogD (pH = 7.4): 1.6771835
• Log P: 1.6771835
• 摩尔折射率: 103.2764 cm^3
• 极化性: 37.87629 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: 1.76
• LOG S: -3.39
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 2