6-(4-methoxyphenyl)-7-(prop-2-en-1-yl)-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 595220
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)c1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1CC=C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H22N4O3/c1-3-10-25-18(15-6-8-16(28-2)9-7-15)14-24-13-17(22-19(24)21(25)27)20(26)23-11-4-5-12-23/h3,6-9,13-14H,1,4-5,10-12H2,2H3
• InChIKey: HYRKCMFWKMPMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-7-(prop-2-en-1-yl)-2-(pyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(4-methoxyphenyl)-7-(prop-2-en-1-yl)-2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-allyl-6-(4-methoxyphenyl)-2-(pyrrolidin-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): 1.9018524
• LogD (pH = 7.4): 1.9018524
• Log P: 1.9018524
• 摩尔折射率: 107.0169 cm^3
• 极化性: 39.727516 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5