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

• ChemBase编号: 402541
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(nc2n(cc(n(c2=O)C)c2ccc(cc2)F)c1)C(=O)N1CCCNCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCNCCC1
• InChI: InChI=1S/C19H20FN5O2/c1-23-16(13-3-5-14(20)6-4-13)12-25-11-15(22-17(25)19(23)27)18(26)24-9-2-7-21-8-10-24/h3-6,11-12,21H,2,7-10H2,1H3
• InChIKey: XSSDWRMCPFBNAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2896743
• LogD (pH = 7.4): -0.65677434
• Log P: 0.5892097
• 摩尔折射率: 99.6872 cm^3
• 极化性: 36.839294 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.24
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 2