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

• ChemBase编号: 768497
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H22N4O4/c1-12(11-26-3)20-18(24)15-9-23-10-16(22(2)19(25)17(23)21-15)13-5-7-14(27-4)8-6-13/h5-10,12H,11H2,1-4H3,(H,20,24)
• InChIKey: YUCPEUWNXDMPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-N-(1-methoxypropan-2-yl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-methoxyphenyl)-N-(1-methoxypropan-2-yl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-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: 14.02139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9107285
• LogD (pH = 7.4): 0.91072845
• Log P: 0.9107285
• 摩尔折射率: 100.8788 cm^3
• 极化性: 37.73977 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.68
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6