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

• ChemBase编号: 467601
• 分子式: C18H19FN4O4
• 平均质量: 374.3662632
• 单一同位素质量: 374.13903333
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1F)OC
• InChI: InChI=1S/C18H19FN4O4/c1-22-15(12-5-4-11(27-2)8-13(12)19)10-23-9-14(21-16(23)18(22)26)17(25)20-6-3-7-24/h4-5,8-10,24H,3,6-7H2,1-2H3,(H,20,25)
• InChIKey: FJZHUOUCAKYTCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9384165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.053688657
• LogD (pH = 7.4): 0.053688567
• Log P: 0.05368868
• 摩尔折射率: 96.7906 cm^3
• 极化性: 35.586872 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: 0.25
• LOG S: -3.45
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6