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

• ChemBase编号: 745040
• 分子式: C21H23FN4O4
• 平均质量: 414.4301232
• 单一同位素质量: 414.17033346
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCC1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C21H23FN4O4/c1-25-18(15-4-3-14(29-2)9-16(15)22)12-26-11-17(24-19(26)21(25)28)20(27)23-10-13-5-7-30-8-6-13/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,23,27)
• InChIKey: MSGIDADQUUYEEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1056178
• LogD (pH = 7.4): 1.1056176
• Log P: 1.1056178
• 摩尔折射率: 108.9264 cm^3
• 极化性: 40.422337 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 1.1
• LOG S: -3.16
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5