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

• ChemBase编号: 645985
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CCNCC1
• Canonical SMILES: O=C(c1nc2n(c1)cc(n(c2=O)C)c1cc(oc1C)C)N1CCNCC1
• InChI: InChI=1S/C18H21N5O3/c1-11-8-13(12(2)26-11)15-10-23-9-14(20-16(23)18(25)21(15)3)17(24)22-6-4-19-5-7-22/h8-10,19H,4-7H2,1-3H3
• InChIKey: LPKBTZUDQKQDCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.348026
• LogD (pH = 7.4): -0.6341486
• Log P: -0.07408385
• 摩尔折射率: 97.4182 cm^3
• 极化性: 35.740833 Å^3
• 极化表面积: 83.61 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: -0.31
• LOG S: -2.84
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2