2-(1,4-diazepane-1-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 341992
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1CCCNCC1
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCNCCC1)C
• InChI: InChI=1S/C19H23N5O3/c1-12-9-14(13(2)27-12)16-11-24-10-15(21-17(24)19(26)22(16)3)18(25)23-7-4-5-20-6-8-23/h9-11,20H,4-8H2,1-3H3
• InChIKey: APBGGEVUPLHYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-diazepane-1-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-methyl-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 2-(1,4-diazepane-1-carbonyl)-6-(2,5-dimethylfuran-3-yl)-7-methylimidazo[1,2-a]pyrazin-8-one
• 别名: 2-(1,4-diazepan-1-ylcarbonyl)-6-(2,5-dimethyl-3-furyl)-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): -2.893008
• LogD (pH = 7.4): -1.2601081
• Log P: -0.014124108
• 摩尔折射率: 102.2836 cm^3
• 极化性: 37.572697 Å^3
• 极化表面积: 83.61 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.31
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2