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

• ChemBase编号: 346745
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)c1)C(=O)N1CC(CO)CCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC(C1)CO)c1cc(oc1C)C
• InChI: InChI=1S/C22H26N4O4/c1-4-7-26-19(17-9-14(2)30-15(17)3)12-25-11-18(23-20(25)22(26)29)21(28)24-8-5-6-16(10-24)13-27/h4,9,11-12,16,27H,1,5-8,10,13H2,2-3H3
• InChIKey: CXVCPXQBUTXEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-[3-(hydroxymethyl)piperidine-1-carbonyl]-7-(prop-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-(hydroxymethyl)piperidine-1-carbonyl]-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-2-{[3-(hydroxymethyl)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 15.430611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0133114
• LogD (pH = 7.4): 1.0133114
• Log P: 1.0133114
• 摩尔折射率: 114.269 cm^3
• 极化性: 41.94922 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.0
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 5