2-{[6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}-N,N-dimethylacetamide

• ChemBase编号: 668239
• 分子式: C19H20FN5O4
• 平均质量: 401.3916032
• 单一同位素质量: 401.14993237
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCC(=O)N(C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCC(=O)N(C)C
• InChI: InChI=1S/C19H20FN5O4/c1-23(2)16(26)8-21-18(27)14-9-25-10-15(24(3)19(28)17(25)22-14)12-6-5-11(29-4)7-13(12)20/h5-7,9-10H,8H2,1-4H3,(H,21,27)
• InChIKey: DTFAATALOIEKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}-N,N-dimethylacetamide
• IUPAC传统名: 2-{[6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}-N,N-dimethylacetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19777624
• LogD (pH = 7.4): -0.19777635
• Log P: -0.19777623
• 摩尔折射率: 103.3331 cm^3
• 极化性: 38.03551 Å^3
• 极化表面积: 96.77 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: -0.16
• LOG S: -3.3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5