6-(4-methoxyphenyl)-N-(3-methoxypropyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 552262
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H22N4O4/c1-22-16(13-5-7-14(27-3)8-6-13)12-23-11-15(21-17(23)19(22)25)18(24)20-9-4-10-26-2/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,24)
• InChIKey: DVLCQQSOJOWEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-N-(3-methoxypropyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-methoxyphenyl)-N-(3-methoxypropyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-methoxyphenyl)-N-(3-methoxypropyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.942867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5541132
• LogD (pH = 7.4): 0.55411315
• Log P: 0.55411327
• 摩尔折射率: 101.3254 cm^3
• 极化性: 37.739796 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.57
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7