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

• ChemBase编号: 752925
• 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)NCC(OC)(C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(OC)(C)C)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O3/c1-5-10-26-17(14-8-6-7-9-15(14)22)12-25-11-16(24-18(25)20(26)28)19(27)23-13-21(2,3)29-4/h5-9,11-12H,1,10,13H2,2-4H3,(H,23,27)
• InChIKey: LXBLZVIQTCOPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(2-methoxy-2-methylpropyl)-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-(2-methoxy-2-methylpropyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2-chlorophenyl)-N-(2-methoxy-2-methylpropyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6842709
• LogD (pH = 7.4): 2.6842709
• Log P: 2.6842709
• 摩尔折射率: 113.0213 cm^3
• 极化性: 42.370502 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 2.58
• LOG S: -4.43
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7