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

• ChemBase编号: 854998
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2c(oc(c2)C)C)c1)C(=O)N1CCNCC1
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCNCC1)c1cc(oc1C)C)C
• InChI: InChI=1S/C22H27N5O3/c1-14(2)5-8-27-19(17-11-15(3)30-16(17)4)13-26-12-18(24-20(26)22(27)29)21(28)25-9-6-23-7-10-25/h5,11-13,23H,6-10H2,1-4H3
• InChIKey: WNMBJVIKWKPPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-2-(piperazine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-(3-methylbut-2-en-1-yl)-2-(piperazine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-7-(3-methylbut-2-en-1-yl)-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): -0.98677987
• LogD (pH = 7.4): 0.7270975
• Log P: 1.2871622
• 摩尔折射率: 116.5364 cm^3
• 极化性: 42.829353 Å^3
• 极化表面积: 83.61 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: 1.65
• LOG S: -3.59
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4