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

• ChemBase编号: 452225
• 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)NC[C@@H](O)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NC[C@@H](O)C
• InChI: InChI=1S/C18H19FN4O4/c1-10(24)7-20-17(25)14-8-23-9-15(22(2)18(26)16(23)21-14)12-5-4-11(27-3)6-13(12)19/h4-6,8-10,24H,7H2,1-3H3,(H,20,25)/t10-/m0/s1
• InChIKey: UKPMLZKMPICYLW-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.890382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41030395
• LogD (pH = 7.4): 0.41030383
• Log P: 0.41030395
• 摩尔折射率: 96.344 cm^3
• 极化性: 35.58686 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.37
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 5