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

• ChemBase编号: 365726
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)OC)c1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H22N4O3/c1-22-17(14-6-8-15(27-2)9-7-14)13-24-12-16(21-18(24)20(22)26)19(25)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3
• InChIKey: PPTVPCTVSWXHHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6151712
• LogD (pH = 7.4): 1.6151712
• Log P: 1.6151712
• 摩尔折射率: 102.4552 cm^3
• 极化性: 38.13583 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3