N,7-bis(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 656729
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(n(c(=O)c2n(c1)cc(n2)C(=O)NCC1CC1)CC1CC1)c1c(oc(c1)C)C
• Canonical SMILES: O=C(c1nc2n(c1)cc(n(c2=O)CC1CC1)c1cc(oc1C)C)NCC1CC1
• InChI: InChI=1S/C21H24N4O3/c1-12-7-16(13(2)28-12)18-11-24-10-17(20(26)22-8-14-3-4-14)23-19(24)21(27)25(18)9-15-5-6-15/h7,10-11,14-15H,3-6,8-9H2,1-2H3,(H,22,26)
• InChIKey: UZOPBZWSIOGXPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-bis(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N,7-bis(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N,7-bis(cyclopropylmethyl)-6-(2,5-dimethyl-3-furyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.939666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.799323
• LogD (pH = 7.4): 1.7993228
• Log P: 1.799323
• 摩尔折射率: 105.6501 cm^3
• 极化性: 38.99228 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.1
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6