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

• ChemBase编号: 821363
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nc2n(cc(c3c(oc(c3)C)C)n(c2=O)C)c1)C(=O)N(CC(O)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cc(oc1C)C)C)C)O
• InChI: InChI=1S/C18H22N4O4/c1-10(23)7-20(4)17(24)14-8-22-9-15(13-6-11(2)26-12(13)3)21(5)18(25)16(22)19-14/h6,8-10,23H,7H2,1-5H3
• InChIKey: IWIBZNTYSBSUSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18831751
• LogD (pH = 7.4): 0.18831752
• Log P: 0.18831752
• 摩尔折射率: 97.3739 cm^3
• 极化性: 35.587597 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.12
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 4