6-(2-chlorophenyl)-N-(3-hydroxypropyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 596787
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C
• InChI: InChI=1S/C17H17ClN4O3/c1-21-14(11-5-2-3-6-12(11)18)10-22-9-13(20-15(22)17(21)25)16(24)19-7-4-8-23/h2-3,5-6,9-10,23H,4,7-8H2,1H3,(H,19,24)
• InChIKey: AQFZBGPGGOWTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(3-hydroxypropyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(3-hydroxypropyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-N-(3-hydroxypropyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.938433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67270267
• LogD (pH = 7.4): 0.67270255
• Log P: 0.67270267
• 摩尔折射率: 94.9158 cm^3
• 极化性: 35.220406 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.33
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 5