6-(2-chlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 702306
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)C
• InChI: InChI=1S/C17H17ClN4O3/c1-10(9-23)19-16(24)13-7-22-8-14(11-5-3-4-6-12(11)18)21(2)17(25)15(22)20-13/h3-8,10,23H,9H2,1-2H3,(H,19,24)/t10-/m0/s1
• InChIKey: JABLCYXWNDZXKW-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.029318
• LogD (pH = 7.4): 1.0293179
• Log P: 1.029318
• 摩尔折射率: 94.4692 cm^3
• 极化性: 35.22038 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.56
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 4