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

• ChemBase编号: 591552
• 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)N1CCCNCC1
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCNCCC1
• InChI: InChI=1S/C20H23N5O3/c1-23-17(14-4-6-15(28-2)7-5-14)13-25-12-16(22-18(25)20(23)27)19(26)24-10-3-8-21-9-11-24/h4-7,12-13,21H,3,8-11H2,1-2H3
• InChIKey: NBKIRNWHFGWSBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5900476
• LogD (pH = 7.4): -0.95714754
• Log P: 0.28883645
• 摩尔折射率: 105.934 cm^3
• 极化性: 39.665035 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -0.02
• LOG S: -3.27
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 3