6-(4-methoxyphenyl)-7-methyl-2-(4-methylpiperazine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 535473
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)OC)c1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H23N5O3/c1-22-8-10-24(11-9-22)19(26)16-12-25-13-17(23(2)20(27)18(25)21-16)14-4-6-15(28-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: QMIBYDHUQJGNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-7-methyl-2-(4-methylpiperazine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(4-methoxyphenyl)-7-methyl-2-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(4-methoxyphenyl)-7-methyl-2-[(4-methylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5941216
• LogD (pH = 7.4): 0.5361483
• Log P: 0.61192465
• 摩尔折射率: 106.3633 cm^3
• 极化性: 39.66503 Å^3
• 极化表面积: 70.91 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: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.33
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3