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

• ChemBase编号: 535690
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(n(c(=O)c2n(c1)cc(n2)C(=O)NCCO)CC1CC1)c1c(oc(c1)C)C
• Canonical SMILES: OCCNC(=O)c1nc2n(c1)cc(n(c2=O)CC1CC1)c1cc(oc1C)C
• InChI: InChI=1S/C19H22N4O4/c1-11-7-14(12(2)27-11)16-10-22-9-15(18(25)20-5-6-24)21-17(22)19(26)23(16)8-13-3-4-13/h7,9-10,13,24H,3-6,8H2,1-2H3,(H,20,25)
• InChIKey: CQYVAEJLEZOTNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32864368
• LogD (pH = 7.4): 0.3286436
• Log P: 0.3286437
• 摩尔折射率: 100.0004 cm^3
• 极化性: 36.703953 Å^3
• 极化表面积: 100.6 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 6