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

• ChemBase编号: 572498
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N1C(CCC1)C
• Canonical SMILES: Cc1oc(c(c1)c1cn2cc(nc2c(=O)n1C)C(=O)N1CCCC1C)C
• InChI: InChI=1S/C19H22N4O3/c1-11-6-5-7-23(11)18(24)15-9-22-10-16(14-8-12(2)26-13(14)3)21(4)19(25)17(22)20-15/h8-11H,5-7H2,1-4H3
• InChIKey: WHWKZSBWFXMPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(2-methylpyrrolidine-1-carbonyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-7-methyl-2-(2-methylpyrrolidine-1-carbonyl)imidazo[1,2-a]pyrazin-8-one
• 别名: 6-(2,5-dimethyl-3-furyl)-7-methyl-2-[(2-methylpyrrolidin-1-yl)carbonyl]imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.284217
• LogD (pH = 7.4): 1.284217
• Log P: 1.284217
• 摩尔折射率: 98.6226 cm^3
• 极化性: 36.043186 Å^3
• 极化表面积: 71.58 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: 0
• Log P: 1.2
• LOG S: -2.81
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 2