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

• ChemBase编号: 561412
• 分子式: C19H21FN4O4
• 平均质量: 388.3928432
• 单一同位素质量: 388.15468339
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)N[C@H](COC)C
• Canonical SMILES: COC[C@@H](NC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1F)OC)C
• InChI: InChI=1S/C19H21FN4O4/c1-11(10-27-3)21-18(25)15-8-24-9-16(23(2)19(26)17(24)22-15)13-6-5-12(28-4)7-14(13)20/h5-9,11H,10H2,1-4H3,(H,21,25)/t11-/m0/s1
• InChIKey: XTCWZPTUIVLBGP-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0534304
• LogD (pH = 7.4): 1.0534303
• Log P: 1.0534304
• 摩尔折射率: 101.0952 cm^3
• 极化性: 37.479694 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 1.02
• LOG S: -2.9
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6