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

• ChemBase编号: 327210
• 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)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)OC)O
• InChI: InChI=1S/C19H22N4O4/c1-4-13(24)9-20-18(25)15-10-23-11-16(22(2)19(26)17(23)21-15)12-5-7-14(27-3)8-6-12/h5-8,10-11,13,24H,4,9H2,1-3H3,(H,20,25)
• InChIKey: GHLYHHSWNGHDSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxybutyl)-6-(4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxybutyl)-6-(4-methoxyphenyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxybutyl)-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: 13.865111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7901244
• LogD (pH = 7.4): 0.7901243
• Log P: 0.7901244
• 摩尔折射率: 100.6516 cm^3
• 极化性: 37.66961 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: 0.94
• LOG S: -2.7
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6