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

• ChemBase编号: 500731
• 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(OC)CCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N1CCCC(C1)OC)c1cc(oc1C)C
• InChI: InChI=1S/C22H26N4O4/c1-5-8-26-19(17-10-14(2)30-15(17)3)13-25-12-18(23-20(25)22(26)28)21(27)24-9-6-7-16(11-24)29-4/h5,10,12-13,16H,1,6-9,11H2,2-4H3
• InChIKey: XARAUPCUVHOCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-(3-methoxypiperidine-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-methoxypiperidine-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-methoxypiperidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6116834
• LogD (pH = 7.4): 1.6116834
• Log P: 1.6116834
• 摩尔折射率: 114.0802 cm^3
• 极化性: 42.019424 Å^3
• 极化表面积: 80.81 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: 0
• Log P: 1.23
• LOG S: -3.24
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5