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

• ChemBase编号: 594818
• 分子式: C18H19FN4O4
• 平均质量: 374.3662632
• 单一同位素质量: 374.13903333
• SMILES: c1(nc2n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)c1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)C)C
• InChI: InChI=1S/C18H19FN4O4/c1-21(6-7-24)17(25)14-9-23-10-15(22(2)18(26)16(23)20-14)12-5-4-11(27-3)8-13(12)19/h4-5,8-10,24H,6-7H2,1-3H3
• InChIKey: SJCJWOCVTYEZJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.586754 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.574155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21740499
• LogD (pH = 7.4): 0.217405
• Log P: 0.217405
• 摩尔折射率: 96.8219 cm^3

Provided by Chembridge

• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.91