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

• ChemBase编号: 431430
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: c12n(cc(n(c2=O)CC=C(C)C)c2cc(Cl)ccc2)cc(n1)C(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC=C(C)C)C
• InChI: InChI=1S/C21H23ClN4O3/c1-13(2)7-8-26-18(15-5-4-6-16(22)9-15)11-25-10-17(24-19(25)21(26)29)20(28)23-14(3)12-27/h4-7,9-11,14,27H,8,12H2,1-3H3,(H,23,28)/t14-/m0/s1
• InChIKey: BRHLOOPOYPGFPG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-[(2S)-1-hydroxypropan-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-(3-chlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(3-chlorophenyl)-N-[(1S)-2-hydroxy-1-methylethyl]-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: 13.98659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.390564
• LogD (pH = 7.4): 2.390564
• Log P: 2.390564
• 摩尔折射率: 113.5874 cm^3
• 极化性: 42.290985 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.82
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 6