6-(2-chlorophenyl)-N-(4-hydroxybutyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 722720
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NCCCCO
• Canonical SMILES: OCCCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C
• InChI: InChI=1S/C18H19ClN4O3/c1-22-15(12-6-2-3-7-13(12)19)11-23-10-14(21-16(23)18(22)26)17(25)20-8-4-5-9-24/h2-3,6-7,10-11,24H,4-5,8-9H2,1H3,(H,20,25)
• InChIKey: LPWHNNBJAZZCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(4-hydroxybutyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(4-hydroxybutyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-N-(4-hydroxybutyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.939956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1900654
• LogD (pH = 7.4): 1.1900653
• Log P: 1.1900654
• 摩尔折射率: 99.5604 cm^3
• 极化性: 37.05001 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: 0.88
• LOG S: -2.68
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 6