7-[2-(2,5-dimethoxyphenyl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 735515
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1c(ccc(c1)OC)OC)CC2)C(=O)N
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCn2c(C1)ncc2C(=O)N)OC
• InChI: InChI=1S/C17H20N4O4/c1-24-12-3-4-14(25-2)11(7-12)8-16(22)20-5-6-21-13(17(18)23)9-19-15(21)10-20/h3-4,7,9H,5-6,8,10H2,1-2H3,(H2,18,23)
• InChIKey: NMGTXZRIJOYOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,5-dimethoxyphenyl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(2,5-dimethoxyphenyl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2,5-dimethoxyphenyl)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5905141
• LogD (pH = 7.4): -0.56235015
• Log P: -0.56197685
• 摩尔折射率: 90.6856 cm^3
• 极化性: 34.36412 Å^3
• 极化表面积: 99.68 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: 1.46
• LOG S: -2.96
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 5