6-(4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 733280
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)cc(n1)C(=O)N[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1nc2n(c1)cc(n(c2=O)CC=C(C)C)c1ccc(cc1)F)CO
• InChI: InChI=1S/C22H25FN4O3/c1-4-17(13-28)24-21(29)18-11-26-12-19(15-5-7-16(23)8-6-15)27(10-9-14(2)3)22(30)20(26)25-18/h5-9,11-12,17,28H,4,10,13H2,1-3H3,(H,24,29)/t17-/m0/s1
• InChIKey: ACEDIHXVULNVMJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-N-[(1S)-1-(hydroxymethyl)propyl]-7-(3-methylbut-2-en-1-yl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.982544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4517436
• LogD (pH = 7.4): 2.4517436
• Log P: 2.4517436
• 摩尔折射率: 113.523 cm^3
• 极化性: 41.93147 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.74
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 7