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

• ChemBase编号: 321383
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H20N4O4/c1-21-15(12-4-6-13(26-2)7-5-12)11-22-10-14(20-16(22)18(21)25)17(24)19-8-3-9-23/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,19,24)
• InChIKey: ILJSRRDFEBMEBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.938449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08901328
• LogD (pH = 7.4): -0.08901337
• Log P: -0.089013256
• 摩尔折射率: 96.5742 cm^3
• 极化性: 35.837364 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.24
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6