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

• ChemBase编号: 415157
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NC1CCOCC1
• Canonical SMILES: O=C(c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)NC1CCOCC1
• InChI: InChI=1S/C19H19ClN4O3/c1-23-16(13-4-2-3-5-14(13)20)11-24-10-15(22-17(24)19(23)26)18(25)21-12-6-8-27-9-7-12/h2-5,10-12H,6-9H2,1H3,(H,21,25)
• InChIKey: VSFWBGJKVTWECD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.264031
• LogD (pH = 7.4): 1.2640309
• Log P: 1.264031
• 摩尔折射率: 102.2336 cm^3
• 极化性: 38.235794 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.0
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3