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

• ChemBase编号: 361207
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)NCc1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NCc1[nH]ccn1
• InChI: InChI=1S/C19H18N6O3/c1-24-15(12-3-5-13(28-2)6-4-12)11-25-10-14(23-17(25)19(24)27)18(26)22-9-16-20-7-8-21-16/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,26)
• InChIKey: WTFZOQBKZDPCKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5889635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4129859
• LogD (pH = 7.4): 0.19527656
• Log P: 0.22029856
• 摩尔折射率: 102.3109 cm^3
• 极化性: 37.9377 Å^3
• 极化表面积: 105.14 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: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.36
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 5