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

• ChemBase编号: 735383
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)OC)O
• InChI: InChI=1S/C18H20N4O5/c1-21-15(11-3-5-13(27-2)6-4-11)9-22-8-14(20-16(22)18(21)26)17(25)19-7-12(24)10-23/h3-6,8-9,12,23-24H,7,10H2,1-2H3,(H,19,25)
• InChIKey: DGZGDOHGRLEGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-6-(4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-6-(4-methoxyphenyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-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: 13.645317
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.77930796
• LogD (pH = 7.4): -0.7793082
• Log P: -0.77930796
• 摩尔折射率: 97.6713 cm^3
• 极化性: 36.500412 Å^3
• 极化表面积: 116.92 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: 6
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.75
• 极化表面积: 118.09 Å^2
• 可自由旋转的化学键: 6