6-(2-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 533414
• 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)c2c(Cl)cccc2)cc(n1)C(=O)NC(C(C)C)CO
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC(C(C)C)CO)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O3/c1-4-9-26-18(14-7-5-6-8-15(14)22)11-25-10-16(23-19(25)21(26)29)20(28)24-17(12-27)13(2)3/h4-8,10-11,13,17,27H,1,9,12H2,2-3H3,(H,24,28)
• InChIKey: QFQRZWWLYXWJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2-chlorophenyl)-N-[1-(hydroxymethyl)-2-methylpropyl]-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.978464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.648063
• LogD (pH = 7.4): 2.648063
• Log P: 2.648063
• 摩尔折射率: 112.6275 cm^3
• 极化性: 42.299976 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: 2.61
• LOG S: -4.45
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 7